Crystal structure of poly[aqua-(μ2-1,4-bis(2′-carboxylatophenoxy)benzene-κ2 O:O′)-(μ2-4,4′-bipyridione-κ2 N:N′)cadmium(II)] monhydrate, C30H22CdN2O7⋅H2O
Yang, Bin; Wang, Ai; Wang, Yan; Zeitschrift für Kristallographie - New Crystal Structures 236 (2021) 685–687; doi:10.1515/ncrs-2021-0036

data_8104801
_publ_section_title
;
 Crystal structure of
 poly[aqua-(\m2-1,4-bis(2&#x2032;-carboxylatophenoxy)benzene-\k2
 O:O&#x2032;)-(\m2-4,4&#x2032;-bipyridione-\k2 N:N&#x2032;)cadmium(II)]
 monhydrate, C30H22CdN2O7&#x22C5;H2O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              685
_journal_page_last               687
_journal_paper_doi               10.1515/ncrs-2021-0036
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C30 H22 Cd N2 O7, H2 O'
_chemical_formula_sum            'C30 H24 Cd N2 O8'
_chemical_formula_weight         652.91
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.720(2)
_cell_length_b                   14.000(3)
_cell_length_c                   16.971(3)
_cell_measurement_reflns_used    2972
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.8
_cell_measurement_theta_min      2.65
_cell_volume                     2784.6(9)
_computing_cell_refinement       'SAINT  (Bruker, 2009)[1]'
_computing_data_collection       'SMART  (Bruker, 2002)[1]'
_computing_data_reduction        'SAINT  (Bruker, 2009)[1]'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)[4]'
_computing_structure_solution    SHELXT[2-3]
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '\w scans'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6385
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.641
_diffrn_reflns_theta_min         2.400
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_description       plate
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.115
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2586
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0544
_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/[\s^2^(Fo^2^)+(0.0786P)^2^+3.5176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1664
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1834
_reflns_number_total             2586
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0036_suppl.cif
_cod_data_source_block           YB
_cod_original_cell_volume        2784.7(10)
_cod_database_code               8104801
_shelx_estimated_absorpt_t_min   0.787
_shelx_estimated_absorpt_t_max   0.885