Crystal structure of catena-poly[diaqua(μ2-2-(hydroxymethyl)-1H-imidazole-4,5-dicarboxylato)cadmium(II)], C6H8CdN2O7
Huang, Xiao-Ying; Sun, Shu-Xiang; Wang, Chuan-Qi; Yao, Pei; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 1489–1491; doi:10.1515/ncrs-2020-0366

data_8105502
_publ_section_title
;
 Crystal structure of
 catena-poly[diaqua(\m2-2-(hydroxymethyl)-1H-imidazole-4,5-dicarboxylato)cadmium(II)],
 C6H8CdN2O7
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1489
_journal_page_last               1491
_journal_paper_doi               10.1515/ncrs-2020-0366
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C6 H8 Cd N2 O7'
_chemical_formula_sum            'C6 H8 Cd N2 O7'
_chemical_formula_weight         332.54
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 118.73(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3428(15)
_cell_length_b                   11.272(2)
_cell_length_c                   12.764(4)
_cell_measurement_reflns_used    3265
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8964
_cell_measurement_theta_min      2.5643
_cell_volume                     926.4(4)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2004)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11145
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.955
_diffrn_reflns_theta_min         2.564
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.384
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2006)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.384
_exptl_crystal_description       prism
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2218
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0230P)^2^+1.5326P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0609
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2179
_reflns_number_total             2218
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2020-0366_suppl.cif
_cod_data_source_block           exp_I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8105502
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.634
_shelx_estimated_absorpt_t_max   0.674