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#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/69/7026955.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_7026955
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            'C21 H30 Cd1.5 N3 O15 S3'
_chemical_formula_weight         829.26
_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                   11.8001(8)
_cell_length_b                   11.8001(8)
_cell_length_c                   12.7024(10)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      59.216
_cell_measurement_theta_min      5.115
_cell_volume                     1531.75(19)
_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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0143
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_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            17382
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    1.328
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6542
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             834
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0180
_refine_ls_R_factor_gt           0.0179
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0251P)²+1.0233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0472
_reflns_number_gt                2535
_reflns_number_total             2546
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01064b.txt
_cod_data_source_block           xsc1010a
_cod_original_sg_symbol_H-M      P3(2)21
_cod_original_formula_sum        'C21 H30 Cd1.50 N3 O15 S3'
_cod_database_code               7026955
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 0.532768(15) 0.0000 0.1667 0.01228(5) Uani 1 2 d S
C3 C 0.9677(2) 0.0000 0.1667 0.0139(6) Uani 1 2 d S
S3 S 1.18257(5) 0.45634(5) 0.12903(4) 0.01891(11) Uani 1 1 d .
N1 N 0.7296(2) 0.0000 0.1667 0.0159(4) Uani 1 2 d S
O2 O 1.24876(18) 0.59838(17) 0.11118(14) 0.0266(4) Uani 1 1 d .
O3 O 1.21070(16) 0.42306(18) 0.23261(12) 0.0245(3) Uani 1 1 d .
C2 C 0.8505(2) -0.1113(2) 0.13733(16) 0.0165(4) Uani 1 1 d .
H2A H 0.8502 -0.1885 0.1158 0.020 Uiso 1 1 calc R
C4 C 1.0933(2) 0.0000 0.1667 0.0144(5) Uani 1 2 d S
N2 N 0.3319(2) 0.0000 0.1667 0.0147(5) Uani 1 2 d S
O1 O 1.04266(16) 0.39241(16) 0.10875(13) 0.0236(3) Uani 1 1 d .
C8 C 1.2460(2) 0.3913(2) 0.03398(18) 0.0241(4) Uani 1 1 d .
H8A H 1.2001 0.2949 0.0416 0.029 Uiso 1 1 calc R
H8B H 1.2267 0.4112 -0.0373 0.029 Uiso 1 1 calc R
C1 C 0.7346(2) -0.1075(2) 0.13994(16) 0.0171(4) Uani 1 1 d .
H1A H 0.6553 -0.1846 0.1220 0.021 Uiso 1 1 calc R
C7 C 1.3928(2) 0.4446(3) 0.0434(2) 0.0292(5) Uani 1 1 d .
H7A H 1.4120 0.4199 0.1128 0.035 Uiso 1 1 calc R
H7B H 1.4389 0.5413 0.0397 0.035 Uiso 1 1 calc R
O4 O 0.64730(17) 0.20957(15) 0.09915(13) 0.0209(3) Uani 1 1 d .
H4A H 0.6434 0.2621 0.1416 0.031 Uiso 1 1 calc R
O5 O 0.56529(16) 0.09307(18) 0.32698(12) 0.0238(3) Uani 1 1 d .
H5B H 0.6441 0.1246 0.3443 0.036 Uiso 1 1 calc R
C5 C 1.1106(2) -0.0893(2) 0.10646(17) 0.0177(4) Uani 1 1 d .
C6 C 0.2303(2) -0.0852(2) 0.10840(16) 0.0173(4) Uani 1 1 d .
H6 H 0.244(3) -0.141(3) 0.064(2) 0.027(7) Uiso 1 1 d .
H5 H 1.046(3) -0.147(3) 0.064(2) 0.028(8) Uiso 1 1 d .
H4B H 0.646(3) 0.227(3) 0.042(3) 0.032(8) Uiso 1 1 d .
H5A H 0.511(4) 0.054(3) 0.370(3) 0.035(9) 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
O5 Cd1 O5 171.58(8) 5 .
O5 Cd1 O4 87.01(6) 5 5
O5 Cd1 O4 93.41(6) . 5
O5 Cd1 O4 93.41(6) 5 .
O5 Cd1 O4 87.01(6) . .
O4 Cd1 O4 174.29(9) 5 .
O5 Cd1 N1 94.21(4) 5 .
O5 Cd1 N1 94.21(4) . .
O4 Cd1 N1 87.14(4) 5 .
O4 Cd1 N1 87.14(4) . .
O5 Cd1 N2 85.79(4) 5 .
O5 Cd1 N2 85.79(4) . .
O4 Cd1 N2 92.86(4) 5 .
O4 Cd1 N2 92.86(4) . .
N1 Cd1 N2 180.0 . .
C2 C3 C2 117.5(2) . 5
C2 C3 C4 121.27(12) . .
C2 C3 C4 121.27(12) 5 .
O1 S3 O3 111.86(10) . .
O1 S3 O2 112.47(10) . .
O3 S3 O2 112.55(11) . .
O1 S3 C8 105.57(10) . .
O3 S3 C8 107.10(11) . .
O2 S3 C8 106.76(11) . .
C1 N1 C1 117.9(3) 5 .
C1 N1 Cd1 121.07(13) 5 .
C1 N1 Cd1 121.07(13) . .
C1 C2 C3 119.4(2) . .
C5 C4 C5 116.9(3) 5 .
C5 C4 C3 121.54(13) 5 .
C5 C4 C3 121.54(13) . .
C6 N2 C6 117.3(2) 5 .
C6 N2 Cd1 121.37(12) 5 .
C6 N2 Cd1 121.37(12) . .
C7 C8 S3 113.84(16) . .
N1 C1 C2 123.0(2) . .
C8 C7 C7 112.22(17) . 4_645
C6 C5 C4 119.6(2) 1_655 .
N2 C6 C5 123.3(2) . 1_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O5 2.2536(15) 5
Cd1 O5 2.2536(15) .
Cd1 O4 2.3098(15) 5
Cd1 O4 2.3098(15) .
Cd1 N1 2.323(3) .
Cd1 N2 2.370(2) .
C3 C2 1.400(2) .
C3 C2 1.400(2) 5
C3 C4 1.482(4) .
S3 O1 1.4546(16) .
S3 O3 1.4580(16) .
S3 O2 1.4703(18) .
S3 C8 1.783(2) .
N1 C1 1.343(2) 5
N1 C1 1.343(2) .
C2 C1 1.391(3) .
C4 C5 1.397(3) 5
C4 C5 1.397(3) .
N2 C6 1.339(3) 5
N2 C6 1.339(3) .
C8 C7 1.524(3) .
C7 C7 1.528(5) 4_645
C5 C6 1.389(3) 1_655
C6 C5 1.389(3) 1_455
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
O4 H4A O2 0.84 1.90 2.738(2) 171.1 5_565
O5 H5B O3 0.84 1.88 2.664(2) 154.8 6_765
O4 H4B O2 0.75(3) 2.08(3) 2.820(2) 168(3) 4_545
O5 H5A O1 0.79(4) 1.89(4) 2.664(2) 165(3) 3_665
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
O5 Cd1 N1 C1 132.20(11) 5 5
O5 Cd1 N1 C1 -47.80(11) . 5
O4 Cd1 N1 C1 -141.01(11) 5 5
O4 Cd1 N1 C1 38.99(11) . 5
N2 Cd1 N1 C1 0(19) . 5
O5 Cd1 N1 C1 -47.80(11) 5 .
O5 Cd1 N1 C1 132.20(11) . .
O4 Cd1 N1 C1 38.99(11) 5 .
O4 Cd1 N1 C1 -141.01(11) . .
N2 Cd1 N1 C1 0(100) . .
C2 C3 C2 C1 -0.93(14) 5 .
C4 C3 C2 C1 179.07(14) . .
C2 C3 C4 C5 -158.18(14) . 5
C2 C3 C4 C5 21.82(14) 5 5
C2 C3 C4 C5 21.82(14) . .
C2 C3 C4 C5 -158.18(14) 5 .
O5 Cd1 N2 C6 -155.39(12) 5 5
O5 Cd1 N2 C6 24.61(12) . 5
O4 Cd1 N2 C6 117.82(12) 5 5
O4 Cd1 N2 C6 -62.18(12) . 5
N1 Cd1 N2 C6 0(33) . 5
O5 Cd1 N2 C6 24.61(12) 5 .
O5 Cd1 N2 C6 -155.39(12) . .
O4 Cd1 N2 C6 -62.18(12) 5 .
O4 Cd1 N2 C6 117.82(12) . .
N1 Cd1 N2 C6 0(100) . .
O1 S3 C8 C7 -178.88(18) . .
O3 S3 C8 C7 -59.5(2) . .
O2 S3 C8 C7 61.2(2) . .
C1 N1 C1 C2 -1.01(15) 5 .
Cd1 N1 C1 C2 178.99(15) . .
C3 C2 C1 N1 2.0(3) . .
S3 C8 C7 C7 -176.6(2) . 4_645
C5 C4 C5 C6 -0.37(15) 5 1_655
C3 C4 C5 C6 179.63(15) . 1_655
C6 N2 C6 C5 -0.40(17) 5 1_455
Cd1 N2 C6 C5 179.60(17) . 1_455
