The crystal structure of catena-poly[diaqua-(μ4-5-(benzo[d]thiazol-2-yl)benzene-1,3-dicarboxylate-κ4 O,O′:O′′,O′′′)-(μ4-5-(benzo[d]thiazol-2-yl)benzene-1,3-dicarboxylate-κ4 O,O′:O′′,O′′′)dicadmium(II)], C30H18Cd2N2O10S2
Zheng, Min; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 367–369; doi:10.1515/ncrs-2019-0677

data_8105110
_publ_section_title
;
 The crystal structure of
 catena-poly[diaqua-(\m4-5-(benzo[d]thiazol-2-yl)benzene-1,3-dicarboxylate-\k4
 O,O&#x2032;:O&#x2032;&#x2032;,O&#x2032;&#x2032;&#x2032;)-(\m4-5-(benzo[d]thiazol-2-yl)benzene-1,3-dicarboxylate-\k4
 O,O&#x2032;:O&#x2032;&#x2032;,O&#x2032;&#x2032;&#x2032;)dicadmium(II)],
 C30H18Cd2N2O10S2
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              367
_journal_page_last               369
_journal_paper_doi               10.1515/ncrs-2019-0677
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C30 H18 Cd2 N2 O10 S2'
_chemical_formula_sum            'C30 H18 Cd2 N2 O10 S2'
_chemical_formula_weight         855.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 92.0808(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9275(2)
_cell_length_b                   10.18003(11)
_cell_length_c                   18.3497(2)
_cell_measurement_reflns_used    30953
_cell_measurement_temperature    290.3(9)
_cell_measurement_theta_max      28.0790
_cell_measurement_theta_min      3.9870
_cell_volume                     2786.63(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      290.3(9)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w    -70.00  -5.00   1.00    9.36    --  -13.80 129.00-100.02   65
  2  \w    -43.00  58.00   1.00    9.36    --  -13.80  19.00  90.00  101
  3  \w    -63.00   5.00   1.00    9.36    --  -13.80 117.00 -22.03   68
  4  \w    -83.00   5.00   1.00    9.36    --  -13.80 -38.00  90.00   88
  5  \w    -83.00   5.00   1.00    9.36    --  -13.80 -38.00-120.00   88
  6  \w    -20.00  25.00   1.00    9.36    --  -13.80 -99.00-180.00   45
  7  \w     -4.00  84.00   1.00    9.36    --   14.82  38.00  90.00   88
  8  \w    -20.00  54.00   1.00    9.36    --   14.82 -99.00 -90.00   74
  9  \w    -20.00  54.00   1.00    9.36    --   14.82 -99.00-180.00   74
 10  \w     -2.00  82.00   1.00    9.36    --   14.82  57.00   0.00   84
 11  \w    -66.00   0.00   1.00    9.36    --  -13.80 123.00  35.00   66
 12  \w    -20.00  25.00   1.00    9.36    --  -13.80 -99.00 150.00   45
 13  \w    -67.00  -1.00   1.00    9.36    --  -13.80 124.00 160.03   66
 14  \w    -66.00 -18.00   1.00    9.36    --  -13.80 122.00  72.76   48
 15  \w     -4.00  84.00   1.00    9.36    --   14.82  38.00-180.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0015954000
_diffrn_orient_matrix_UB_12      -0.0076430000
_diffrn_orient_matrix_UB_13      0.0383394000
_diffrn_orient_matrix_UB_21      -0.0473267000
_diffrn_orient_matrix_UB_22      -0.0061819000
_diffrn_orient_matrix_UB_23      -0.0030882000
_diffrn_orient_matrix_UB_31      0.0043920000
_diffrn_orient_matrix_UB_32      -0.0689893000
_diffrn_orient_matrix_UB_33      -0.0039647000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            64888
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.540
_diffrn_reflns_theta_min         3.254
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.743
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.039
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6605
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0294P)^2^+3.3859P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0679
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5869
_reflns_number_total             6605
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2019-0677_suppl.cif
_cod_data_source_block           miao190328-3
_cod_database_code               8105110
_shelx_estimated_absorpt_t_max   0.711
_shelx_estimated_absorpt_t_min   0.680
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O9(H9A,H9B), O10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17),
 C19(H19), C21(H21), C27(H27), C28(H28), C29(H29), C30(H30)
;