#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/69/7026954.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7026954
loop_
_publ_author_name
'Fei, Honghan'
'Oliver, Scott R. J.'
_publ_section_title
;
 Two cationic metal-organic frameworks based on cadmium and
 α,ω-alkanedisulfonate anions and their photoluminescent properties.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11193
_journal_page_last               11200
_journal_paper_doi               10.1039/c0dt01064b
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C19.5 H27 Cd1.5 N3 O15 S3'
_chemical_formula_weight         808.22
_chemical_name_systematic
;
?
;
_space_group_IT_number           154
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   11.7810(10)
_cell_length_b                   11.7810(10)
_cell_length_c                   12.6868(15)
_cell_measurement_reflns_used    8126
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      58.634
_cell_measurement_theta_min      5.121
_cell_volume                     1524.9(3)
_computing_cell_refinement       'Bruker SAINT v7.34'
_computing_data_collection       'Bruker APEX-II v2.1-4'
_computing_data_reduction        'Bruker SAINT v7.34'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       ω/2θ-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            1432
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.332
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6571
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             810
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1432
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0176
_refine_ls_R_factor_gt           0.0169
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0214P)²+0.5225P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0409
_refine_ls_wR_factor_ref         0.0412
_reflns_number_gt                1401
_reflns_number_total             1432
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01064b.txt
_cod_data_source_block           xsc1009a
_cod_original_sg_symbol_H-M      P3(2)21
_cod_original_formula_sum        'C19.50 H27 Cd1.50 N3 O15 S3'
_cod_database_code               7026954
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.552075(19) 0.0000 0.1667 0.01217(7) Uani 1 2 d S
S3 S 0.68126(7) 0.52177(7) 0.17508(5) 0.01594(14) Uani 1 1 d .
C3 C 0.1127(3) 0.0000 0.1667 0.0162(8) Uani 1 2 d S
N1 N 0.3510(3) 0.0000 0.1667 0.0140(7) Uani 1 2 d S
O1 O 0.66062(19) 0.20861(17) 0.09550(14) 0.0172(4) Uani 1 1 d .
H1B H 0.6545 0.2611 0.1367 0.026 Uiso 1 1 calc R
C2 C 0.1164(3) -0.1158(3) 0.1536(2) 0.0190(6) Uani 1 1 d .
H2A H 0.0375 -0.1971 0.1453 0.023 Uiso 1 1 calc R
C1 C 0.2371(3) -0.1104(3) 0.1529(2) 0.0182(6) Uani 1 1 d .
H1A H 0.2384 -0.1895 0.1422 0.022 Uiso 1 1 calc R
C7 C 0.5987(4) 0.5987(4) 0.0000 0.0249(9) Uani 1 2 d S
N2 N 0.7493(2) 0.0000 0.1667 0.0147(7) Uani 1 2 d S
C8 C 0.5675(3) 0.4807(3) 0.0694(2) 0.0219(6) Uani 1 1 d .
H8A H 0.5687 0.4118 0.0255 0.026 Uiso 1 1 calc R
H8B H 0.4781 0.4446 0.0987 0.026 Uiso 1 1 calc R
O2 O 0.4797(2) -0.0980(2) 0.00822(15) 0.0231(4) Uani 1 1 d .
H2B H 0.5346 -0.1159 -0.0176 0.035 Uiso 1 1 calc R
C4 C 0.8589(3) 0.1012(3) 0.1280(2) 0.0192(6) Uani 1 1 d .
H4A H 0.8548 0.1741 0.1006 0.023 Uiso 1 1 calc R
O3 O 0.6502(2) 0.39530(19) 0.22271(15) 0.0205(4) Uani 1 1 d .
O4 O 0.8128(2) 0.5903(2) 0.12991(16) 0.0228(4) Uani 1 1 d .
O5 O 0.65763(19) 0.60267(18) 0.24759(14) 0.0191(4) Uani 1 1 d .
C5 C 0.9777(3) 0.1047(3) 0.1262(2) 0.0203(6) Uani 1 1 d .
H5A H 1.0528 0.1783 0.0973 0.024 Uiso 1 1 calc R
C6 C 0.9868(3) 0.0000 0.1667 0.0148(7) Uani 1 2 d S
H8 H 0.619(3) 0.673(3) 0.044(2) 0.031(10) Uiso 1 1 d .
H2 H 0.458(4) -0.043(5) -0.025(3) 0.049(12) Uiso 1 1 d .
H1 H 0.642(4) 0.221(4) 0.031(3) 0.042(11) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Cd1 O2 166.03(10) 5 .
O2 Cd1 O1 93.57(7) 5 5
O2 Cd1 O1 86.73(7) . 5
O2 Cd1 O1 86.73(7) 5 .
O2 Cd1 O1 93.57(7) . .
O1 Cd1 O1 177.52(9) 5 .
O2 Cd1 N2 96.98(5) 5 .
O2 Cd1 N2 96.98(5) . .
O1 Cd1 N2 88.76(5) 5 .
O1 Cd1 N2 88.76(5) . .
O2 Cd1 N1 83.02(5) 5 .
O2 Cd1 N1 83.02(5) . .
O1 Cd1 N1 91.24(5) 5 .
O1 Cd1 N1 91.24(5) . .
N2 Cd1 N1 180.0 . .
O5 S3 O4 112.67(12) . .
O5 S3 O3 111.87(11) . .
O4 S3 O3 112.24(12) . .
O5 S3 C8 106.90(13) . .
O4 S3 C8 107.49(13) . .
O3 S3 C8 105.14(12) . .
C2 C3 C2 117.4(4) 5 .
C2 C3 C6 121.3(2) 5 1_455
C2 C3 C6 121.3(2) . 1_455
C1 N1 C1 117.6(4) 5 .
C1 N1 Cd1 121.2(2) 5 .
C1 N1 Cd1 121.2(2) . .
C1 C2 C3 119.1(3) . .
N1 C1 C2 123.4(3) . .
C8 C7 C8 109.7(4) . 4
C4 N2 C4 117.3(3) 5 .
C4 N2 Cd1 121.33(17) 5 .
C4 N2 Cd1 121.33(17) . .
C7 C8 S3 112.4(2) . .
N2 C4 C5 123.1(3) . .
C4 C5 C6 119.7(3) . .
C5 C6 C5 117.2(4) 5 .
C5 C6 C3 121.42(18) 5 1_655
C5 C6 C3 121.42(18) . 1_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.2618(19) 5
Cd1 O2 2.2618(19) .
Cd1 O1 2.3125(18) 5
Cd1 O1 2.3125(18) .
Cd1 N2 2.323(3) .
Cd1 N1 2.369(3) .
S3 O5 1.4483(19) .
S3 O4 1.459(2) .
S3 O3 1.474(2) .
S3 C8 1.783(3) .
C3 C2 1.396(3) 5
C3 C2 1.396(3) .
C3 C6 1.484(5) 1_455
N1 C1 1.333(3) 5
N1 C1 1.333(3) .
C2 C1 1.392(4) .
C7 C8 1.526(4) .
C7 C8 1.527(4) 4
N2 C4 1.338(3) 5
N2 C4 1.338(3) .
C4 C5 1.379(4) .
C5 C6 1.389(3) .
C6 C5 1.389(3) 5
C6 C3 1.484(5) 1_655
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1B O3 0.84 1.94 2.780(3) 174.6 .
O2 H2B O4 0.84 1.93 2.691(3) 150.4 4_545
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 Cd1 N1 C1 54.78(15) 5 5
O2 Cd1 N1 C1 -125.22(15) . 5
O1 Cd1 N1 C1 148.23(14) 5 5
O1 Cd1 N1 C1 -31.77(14) . 5
N2 Cd1 N1 C1 0(17) . 5
O2 Cd1 N1 C1 -125.22(15) 5 .
O2 Cd1 N1 C1 54.78(15) . .
O1 Cd1 N1 C1 -31.77(14) 5 .
O1 Cd1 N1 C1 148.23(14) . .
N2 Cd1 N1 C1 0(100) . .
C2 C3 C2 C1 -0.8(2) 5 .
C6 C3 C2 C1 179.2(2) 1_455 .
C1 N1 C1 C2 -0.8(2) 5 .
Cd1 N1 C1 C2 179.2(2) . .
C3 C2 C1 N1 1.6(4) . .
O2 Cd1 N2 C4 91.05(15) 5 5
O2 Cd1 N2 C4 -88.95(15) . 5
O1 Cd1 N2 C4 -2.39(15) 5 5
O1 Cd1 N2 C4 177.60(15) . 5
N1 Cd1 N2 C4 0(100) . 5
O2 Cd1 N2 C4 -88.95(15) 5 .
O2 Cd1 N2 C4 91.05(15) . .
O1 Cd1 N2 C4 177.61(15) 5 .
O1 Cd1 N2 C4 -2.40(15) . .
N1 Cd1 N2 C4 0(28) . .
C8 C7 C8 S3 -164.9(2) 4 .
O5 S3 C8 C7 69.8(2) . .
O4 S3 C8 C7 -51.4(2) . .
O3 S3 C8 C7 -171.18(17) . .
C4 N2 C4 C5 0.3(2) 5 .
Cd1 N2 C4 C5 -179.7(2) . .
N2 C4 C5 C6 -0.6(4) . .
C4 C5 C6 C5 0.3(2) . 5
C4 C5 C6 C3 -179.7(2) . 1_655
