#------------------------------------------------------------------------------
#$Date: 2020-02-04 22:08:45 +0200 (Tue, 04 Feb 2020) $
#$Revision: 247612 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/57/7125728.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_7125728
loop_
_publ_author_name
'Zhang, Guiyang'
'Yin, Jinlin'
'Song, Xueling'
'Fei, Honghan'
_publ_section_title
;
 A moisture-stable organosulfonate-based metal-organic framework with
 intrinsic self-trapped white-light emission.
;
_journal_issue                   9
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1325
_journal_page_last               1328
_journal_paper_doi               10.1039/c9cc09486e
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C4 H12 Cd Cl N O6 S2'
_chemical_formula_weight         382.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-11-15 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                113.630(4)
_cell_angle_beta                 100.423(4)
_cell_angle_gamma                106.839(4)
_cell_formula_units_Z            2
_cell_length_a                   8.0898(9)
_cell_length_b                   8.7429(11)
_cell_length_c                   9.3861(11)
_cell_measurement_reflns_used    9493
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      3.05
_cell_volume                     547.71(12)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-III CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2521
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.552
_diffrn_reflns_theta_min         3.048
_exptl_absorpt_coefficient_mu    2.626
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.317
_exptl_crystal_description       block
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0180
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0168P)²+0.8154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0468
_refine_ls_wR_factor_ref         0.0480
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2409
_reflns_number_total             2521
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc09486e2.cif
_cod_data_source_block           mo_180629a_0m_5
_cod_depositor_comments          'Adding full bibliography for 7125728.cif.'
_cod_original_cell_volume        547.71(11)
_cod_database_code               7125728
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.583
_shelx_estimated_absorpt_t_max   0.779
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cd1 Cd 0.500000 0.500000 0.500000 0.00752(7) Uani 1 2 d S . P
Cl1 Cl 1.15772(9) 0.28380(8) 0.39174(8) 0.01050(11) Uani 1 1 d . . .
S1 S 0.29303(8) 0.72333(8) 0.34696(8) 0.00902(12) Uani 1 1 d . . .
O1 O 0.1999(3) 0.7271(3) 0.4684(2) 0.0128(4) Uani 1 1 d . . .
N1 N -0.1701(3) 0.6790(3) 0.0954(3) 0.0138(4) Uani 1 1 d . . .
H1C H -0.103714 0.614841 0.109360 0.017 Uiso 1 1 calc R U .
H1D H -0.286059 0.597537 0.027041 0.017 Uiso 1 1 calc R U .
C1 C 0.4294(3) 0.9554(3) 0.4143(3) 0.0113(5) Uani 1 1 d . . .
H1A H 0.493110 0.962710 0.335137 0.014 Uiso 1 1 calc R U .
H1B H 0.349050 1.022237 0.416406 0.014 Uiso 1 1 calc R U .
Cd2 Cd 1.000000 0.500000 0.500000 0.00748(7) Uani 1 2 d S . P
S2 S 0.61818(8) 0.29392(8) 0.15233(7) 0.00756(12) Uani 1 1 d . . .
O2 O 0.1689(3) 0.6520(3) 0.1814(2) 0.0149(4) Uani 1 1 d . . .
C2 C 0.6001(3) 0.0675(3) 0.0427(3) 0.0116(5) Uani 1 1 d . . .
H2A H 0.661118 0.058703 -0.040943 0.014 Uiso 1 1 calc R U .
H2B H 0.663646 0.035920 0.120406 0.014 Uiso 1 1 calc R U .
O3 O 0.4225(3) 0.6359(3) 0.3489(2) 0.0134(4) Uani 1 1 d . . .
C3 C -0.0876(4) 0.7821(4) 0.0155(4) 0.0181(6) Uani 1 1 d . . .
H3A H -0.049425 0.706069 -0.069860 0.027 Uiso 1 1 calc R U .
H3B H 0.019498 0.892784 0.098649 0.027 Uiso 1 1 calc R U .
H3C H -0.178286 0.815606 -0.035181 0.027 Uiso 1 1 calc R U .
O4 O 0.5192(3) 0.2884(3) 0.2678(2) 0.0133(4) Uani 1 1 d . . .
C4 C -0.1773(4) 0.7970(4) 0.2581(3) 0.0174(6) Uani 1 1 d . . .
H4A H -0.233401 0.878965 0.247189 0.026 Uiso 1 1 calc R U .
H4B H -0.052546 0.869175 0.338579 0.026 Uiso 1 1 calc R U .
H4C H -0.250742 0.720749 0.295958 0.026 Uiso 1 1 calc R U .
O5 O 0.5359(3) 0.3388(3) 0.0325(2) 0.0146(4) Uani 1 1 d . . .
O6 O 0.8156(2) 0.4062(2) 0.2353(2) 0.0112(4) Uani 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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
O4 Cd1 O4 180.00(10) 2_666 .
O4 Cd1 O3 92.01(7) 2_666 .
O4 Cd1 O3 87.99(7) . .
O4 Cd1 O3 87.99(7) 2_666 2_666
O4 Cd1 O3 92.01(7) . 2_666
O3 Cd1 O3 180.0 . 2_666
O4 Cd1 Cl1 94.01(5) 2_666 1_455
O4 Cd1 Cl1 85.99(5) . 1_455
O3 Cd1 Cl1 88.79(5) . 1_455
O3 Cd1 Cl1 91.21(5) 2_666 1_455
O4 Cd1 Cl1 85.99(5) 2_666 2_766
O4 Cd1 Cl1 94.01(5) . 2_766
O3 Cd1 Cl1 91.21(5) . 2_766
O3 Cd1 Cl1 88.79(5) 2_666 2_766
Cl1 Cd1 Cl1 180.0 1_455 2_766
Cd2 Cl1 Cd1 103.62(2) . 1_655
O2 S1 O3 112.37(12) . .
O2 S1 O1 113.78(12) . .
O3 S1 O1 112.77(11) . .
O2 S1 C1 106.21(12) . .
O3 S1 C1 105.58(12) . .
O1 S1 C1 105.27(12) . .
S1 O1 Cd2 133.30(11) . 1_455
C3 N1 C4 113.4(2) . .
C3 N1 H1C 108.9 . .
C4 N1 H1C 108.9 . .
C3 N1 H1D 108.9 . .
C4 N1 H1D 108.9 . .
H1C N1 H1D 107.7 . .
C1 C1 S1 111.3(2) 2_676 .
C1 C1 H1A 109.4 2_676 .
S1 C1 H1A 109.4 . .
C1 C1 H1B 109.4 2_676 .
S1 C1 H1B 109.4 . .
H1A C1 H1B 108.0 . .
O6 Cd2 O6 180.0 2_766 .
O6 Cd2 O1 85.08(7) 2_766 2_666
O6 Cd2 O1 94.93(7) . 2_666
O6 Cd2 O1 94.92(7) 2_766 1_655
O6 Cd2 O1 85.07(7) . 1_655
O1 Cd2 O1 180.00(8) 2_666 1_655
O6 Cd2 Cl1 92.50(5) 2_766 2_766
O6 Cd2 Cl1 87.50(5) . 2_766
O1 Cd2 Cl1 92.75(5) 2_666 2_766
O1 Cd2 Cl1 87.25(5) 1_655 2_766
O6 Cd2 Cl1 87.50(5) 2_766 .
O6 Cd2 Cl1 92.50(5) . .
O1 Cd2 Cl1 87.25(5) 2_666 .
O1 Cd2 Cl1 92.75(5) 1_655 .
Cl1 Cd2 Cl1 180.00(2) 2_766 .
O5 S2 O6 112.37(12) . .
O5 S2 O4 113.52(12) . .
O6 S2 O4 113.09(11) . .
O5 S2 C2 107.48(12) . .
O6 S2 C2 105.17(11) . .
O4 S2 C2 104.34(12) . .
C2 C2 S2 111.1(2) 2_655 .
C2 C2 H2A 109.4 2_655 .
S2 C2 H2A 109.4 . .
C2 C2 H2B 109.4 2_655 .
S2 C2 H2B 109.4 . .
H2A C2 H2B 108.0 . .
S1 O3 Cd1 132.21(11) . .
N1 C3 H3A 109.5 . .
N1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
N1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
S2 O4 Cd1 135.78(12) . .
N1 C4 H4A 109.5 . .
N1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
N1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
S2 O6 Cd2 129.34(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.2916(18) 2_666
Cd1 O4 2.2916(18) .
Cd1 O3 2.2975(18) .
Cd1 O3 2.2975(18) 2_666
Cd1 Cl1 2.5851(7) 1_455
Cd1 Cl1 2.5851(7) 2_766
Cl1 Cd2 2.5612(6) .
S1 O2 1.451(2) .
S1 O3 1.4658(19) .
S1 O1 1.4708(19) .
S1 C1 1.776(3) .
O1 Cd2 2.3302(18) 1_455
N1 C3 1.481(3) .
N1 C4 1.485(4) .
N1 H1C 0.9100 .
N1 H1D 0.9100 .
C1 C1 1.521(5) 2_676
C1 H1A 0.9900 .
C1 H1B 0.9900 .
Cd2 O6 2.3209(18) 2_766
Cd2 O6 2.3209(18) .
S2 O5 1.4480(19) .
S2 O6 1.4663(19) .
S2 O4 1.4671(19) .
S2 C2 1.773(3) .
C2 C2 1.524(5) 2_655
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
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_4
O2 S1 O1 Cd2 66.32(18) 1_455
O3 S1 O1 Cd2 -63.18(18) 1_455
C1 S1 O1 Cd2 -177.80(14) 1_455
O2 S1 C1 C1 -178.1(2) 2_676
O3 S1 C1 C1 -58.6(3) 2_676
O1 S1 C1 C1 60.9(3) 2_676
O5 S2 C2 C2 -63.3(3) 2_655
O6 S2 C2 C2 176.7(2) 2_655
O4 S2 C2 C2 57.5(3) 2_655
O2 S1 O3 Cd1 -128.53(15) .
O1 S1 O3 Cd1 1.7(2) .
C1 S1 O3 Cd1 116.11(16) .
O5 S2 O4 Cd1 -78.51(19) .
O6 S2 O4 Cd1 51.1(2) .
C2 S2 O4 Cd1 164.79(16) .
O5 S2 O6 Cd2 150.17(13) .
O4 S2 O6 Cd2 20.03(18) .
C2 S2 O6 Cd2 -93.21(15) .
