1
Supplementary Data
Crystal information file of 1 with C2H2 at 170 K
#------
data_General
_audit_creation_date 'Thu Feb 10 2005'
#------
# SUBMISSION DETAILS
_publ_contact_author_name ' Susumu Kitagawa '
_publ_contact_author_address
;
Department of Synthetic Chemistry and Biological Chemistry,
Graduate School of Engineering, Kyoto University,
Katsura, Nishikyo-ku, Kyoto 615-8510, Japan
;
_publ_contact_author_email ' '
_publ_contact_author_fax ' +81-75-383-2732 '
_publ_contact_author_phone ' +81-75-383-2735 '
_publ_contact_letter
;
ENTER TEXT OF LETTER
;
#------
data_Complex1withC2H2
#------
# CHEMICAL DATA
_chemical_formula_sum ' C9 H5 Cu N3 O4 '
_chemical_formula_weight 282.7
_pd_char_colour ' light blue '
#------
_pd_block_id
'2004-11-10|PHASE_01|..creator_name..|..instr_name..'
_pd_phase_name 1_acetylene
_cell_length_a 4.81352(4)
_cell_length_b 20.23550(15)
_cell_length_c 10.71646(11)
_cell_angle_alpha 90.0
_cell_angle_beta 96.9366(11)
_cell_angle_gamma 90.0
_cell_volume 1036.185(16)
_cell_formula_units C9H5CuN3O4
_cell_formula_units_Z 4
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,1/2-y,1/2+z
3 -x,-y,-z
4 -x,-1/2+y,-1/2-z
loop_
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Cu1 4 1.00000 0.4635(2) 0.33701(3) 0.58803(8) Biso 1.27(2) Cu
O1 4 1.00000 0.6210(8) 0.36045(5) 0.7566(2) Biso 0.46(6) O
O2 4 1.00000 0.8878(8) 0.31762(7) 0.9217(2) Biso 0.46(6) O
O3 4 1.00000 1.2513(5) 0.1877(2) 0.9200(3) Biso 0.46(6) O
O4 4 1.00000 0.8969(6) 0.1699(2) 1.0370(2) Biso 0.46(6) O
N1 4 1.00000 0.5124(4) 0.24595(2) 0.6595(1) Biso 1.02(9) N
N2 4 1.00000 0.7313(9) 0.12815(4) 0.7647(3) Biso 1.02(9) N
N3 4 1.00000 0.4558(5) 0.43661(4) 0.5399(2) Biso 1.02(9) N
C1 4 1.00000 0.7076(5) 0.24600(3) 0.7625(2) Biso 0.86(7) C
C2 4 1.00000 0.7994(6) 0.18725(4) 0.8237(2) Biso 0.86(7) C
C3 4 1.00000 0.554(1) 0.13065(4) 0.6559(4) Biso 0.86(7) C
C4 4 1.00000 0.4446(7) 0.19132(2) 0.6068(2) Biso 0.86(7) C
C5 4 1.00000 0.739(1) 0.31332(5) 0.8194(3) Biso 0.86(7) C
C6 4 1.00000 0.9990(5) 0.18004(7) 0.9423(1) Biso 0.86(7) C
C7 4 1.00000 0.6413(3) 0.47661(3) 0.5961(1) Biso 0.86(7) C
C8 4 1.00000 0.3047(4) 0.45969(5) 0.4363(1) Biso 0.86(7) C
H1 4 1.00000 0.50601 0.09006 0.61413 Biso 0.86 H
H2 4 1.00000 0.31574 0.19572 0.53283 Biso 0.86 H
H3 4 1.00000 0.74727 0.45749 0.66761 Biso 0.86 H
H4 4 1.00000 0.16859 0.43275 0.38907 Biso 0.86 H
C9 4 1.00000 0.031(3) 0.5274(2) 0.019(1) Biso 3.2(3) C
H5 4 1.00000 0.08(1) 0.576(1) 0.052(5) Biso 3.2 H
#======
# POWDER SPECIMEN AND EXPERIMENTAL DATA
_pd_calc_method "Rietveld Refinement"
_diffrn_ambient_temperature 170
_diffrn_ambient_environment ?
_diffrn_source ?
_diffrn_source_target ?
_diffrn_source_type ?
_diffrn_measurement_device_type 'debye-scherrer'
_diffrn_detector 'imaging plate'
_diffrn_detector_type ?
_pd_meas_scan_method step
_pd_meas_special_details
;
;
_diffrn_radiation_type synchrotron
_diffrn_radiation_wavelength 0.80087
_diffrn_radiation_monochromator 'Si crystal'
_pd_meas_2theta_range_min 2.500
_pd_meas_2theta_range_max 64.000
_pd_meas_2theta_range_inc 0.010
_pd_meas_number_of_points 6151
#======
# REFINEMENT DATA
_pd_proc_ls_special_details
;
;
_pd_proc_ls_profile_function Split-Pearson
_pd_proc_ls_background_function '?'
_pd_proc_ls_pref_orient_corr
;
;
_pd_proc_ls_prof_R_I_factor 0.0320
_pd_proc_ls_prof_R_p_factor 0.0119
_pd_proc_ls_prof_wR_factor 0.0174
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
Crystal information file of 1 without guest molecule at 390 K
#------
data_General
_audit_creation_date 'Thu Feb 10 2005'
#------
# SUBMISSION DETAILS
_publ_contact_author_name ' Susumu Kitagawa '
_publ_contact_author_address
;
Department of Synthetic Chemistry and Biological Chemistry,
Graduate School of Engineering, Kyoto University,
Katsura, Nishikyo-ku, Kyoto 615-8510, Japan
;
_publ_contact_author_email ' '
_publ_contact_author_fax ' +81-75-383-2732 '
_publ_contact_author_phone ' +81-75-383-2735 '
_publ_contact_letter
;
ENTER TEXT OF LETTER
;
#------
data_Complex1withoutguest
#------
# CHEMICAL DATA
_chemical_formula_sum ' C8 H4 Cu N3 O4 '
_chemical_formula_weight 269.68
_pd_char_colour ' light blue '
#------
_pd_block_id
'2004-11-10|PHASE_01|..creator_name..|..instr_name..'
_pd_phase_name 1_without_guest
_cell_length_a 4.73310(16)
_cell_length_b 19.9244(4)
_cell_length_c 10.8678(3)
_cell_angle_alpha 90.0
_cell_angle_beta 96.009(4)
_cell_angle_gamma 90.0
_cell_volume 1019.25(5)
_cell_formula_units C8H4CuN3O4
_cell_formula_units_Z 4
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,1/2-y,1/2+z
3 -x,-y,-z
4 -x,-1/2+y,-1/2-z
loop_
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Cu1 4 1.0 0.7032(7) 0.33690(7) 0.5379(3) Bios 1.33(5) Cu
O1 4 1.0 0.880(2) 0.3590(2) 0.7029(9) Bios 0.8(2) O
O2 4 1.0 0.165(2) 0.3183(4) 0.8574(8) Bios 0.8(2) O
O3 4 1.0 0.516(1) 0.1891(6) 0.8656(8) Bios 0.8(2) O
O4 4 1.0 0.150(2) 0.1697(6) 0.9682(5) Bios 0.8(2) O
N1 4 1.0 0.778(2) 0.2437(1) 0.600(1) Bios 1.7(3) N
N2 4 1.0 0.003(3) 0.1268(3) 0.697(1) Bios 1.7(3) N
N3 4 1.0 0.575(2) 0.4337(2) 0.5091(7) Bios 1.7(3) N
C1 4 1.0 0.953(4) 0.2434(3) 0.705(1) Bios 2.4(2) C
C2 4 1.0 0.069(4) 0.1845(3) 0.753(1) Bios 2.4(2) C
C3 4 1.0 0.826(4) 0.1273(2) 0.594(2) Bios 2.4(2) C
C4 4 1.0 0.710(4) 0.1853(2) 0.542(1) Bios 2.4(2) C
C5 4 1.0 0.001(3) 0.3128(3) 0.764(1) Bios 2.4(2) C
C6 4 1.0 0.259(1) 0.1761(5) 0.871(1) Bios 2.4(2) C
C7 4 1.0 0.453(4) 0.4634(4) 0.596(1) Bios 2.4(2) C
C8 4 1.0 0.628(4) 0.4695(3) 0.412(1) Bios 2.4(2) C
H1 4 1.0 0.77522 0.08467 0.55233 Bios 2.4 H
H2 4 1.0 0.57906 0.18520 0.46890 Bios 2.4 H
H3 4 1.0 0.41881 0.43994 0.66965 Bios 2.4 H
H4 4 1.0 0.72052 0.44978 0.34854 Bios 2.4 H
#======
# POWDER SPECIMEN AND EXPERIMENTAL DATA
_pd_calc_method "Rietveld Refinement"
_diffrn_ambient_temperature 390
_diffrn_ambient_environment ?
_diffrn_source ?
_diffrn_source_target ?
_diffrn_source_type ?
_diffrn_measurement_device_type 'debye-scherrer'
_diffrn_detector 'imaging plate'
_diffrn_detector_type ?
_pd_meas_scan_method step
_pd_meas_special_details
;
;
_diffrn_radiation_type synchrotron
_diffrn_radiation_wavelength 0.80182
_diffrn_radiation_monochromator 'Si crystal'
_pd_meas_2theta_range_min 2.500
_pd_meas_2theta_range_max 40.3
_pd_meas_2theta_range_inc 0.010
_pd_meas_number_of_points 3781
#======
# REFINEMENT DATA
_pd_proc_ls_special_details
;
;
_pd_proc_ls_profile_function Split-Pearson
_pd_proc_ls_background_function '?'
_pd_proc_ls_pref_orient_corr
;
;
_pd_proc_ls_prof_R_I_factor 0.0499
_pd_proc_ls_prof_R_p_factor 0.0178
_pd_proc_ls_prof_wR_factor 0.0275
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#