Crystal structure of catena-poly[octaaqua-bis(μ2-4,6-dicarboxyisophthalate-κ2 O:O′)cadmium(II)disodium(I)] dihydrate, C20H28CdNa2O26
Xue, Ya-Li; Zhang, Ai-Yun; Zhao, Dan; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 591–592; doi:10.1515/ncrs-2017-0349

data_8106225
_publ_section_title
;
 Crystal structure of
 catena-poly[octaaqua-bis(\m2-4,6-dicarboxyisophthalate-\k2
 O:O&#x2032;)cadmium(II)disodium(I)] dihydrate, C20H28CdNa2O26
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              591
_journal_page_last               592
_journal_paper_doi               10.1515/ncrs-2017-0349
_journal_volume                  233
_journal_year                    2018
_chemical_formula_sum            'C20 H28 Cd Na2 O26'
_chemical_formula_weight         842.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 103.5520(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.4169(8)
_cell_length_b                   20.183(2)
_cell_length_c                   10.5403(11)
_cell_measurement_reflns_used    670
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.59
_cell_measurement_theta_min      2.18
_cell_volume                     1533.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2014) [10]'
_computing_data_collection       'SMART Apex2 (Bruker, 2014) [10]'
_computing_data_reduction        'SAINT (Bruker, 2014) [10]'
_computing_molecular_graphics    'SHELXL (Sheldrick, 2014) [11]'
_computing_publication_material  'SHELXTL (Sheldrick, 2014) [11]'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014) [11]'
_computing_structure_solution    'SHELXS (Sheldrick, 2014) [11]'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart Apex2 CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9620
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.474
_diffrn_reflns_theta_min         1.987
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_description       prism
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0629P)^2^+2.6952P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1271
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1714
_reflns_number_total             1988
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0349_suppl.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               8106225
_shelx_estimated_absorpt_t_min   0.782
_shelx_estimated_absorpt_t_max   0.856
_shelx_res_checksum              19372
_shelx_hkl_checksum              19225
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_publcif_funding_html
;
;