Effects of two benzenedicarboxylic acids on the construction of Cd^II^ coordination polymers incorporating a flexible N-donor ligand
Li, Xiao-Fei; Cheng, Di; Meng, Xiang-Ru; Yang, Huai-Xia; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619005758

data_2021623
_publ_section_title
;
 Effects of two benzenedicarboxylic acids on the construction of Cd^II^
 coordination polymers incorporating a flexible N-donor ligand
;
_journal_coeditor_code           LG3237
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619005758
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Cd (C8 H4 O4) (C11 H10 N4) (H2 O)], 2H2 O'
_chemical_formula_moiety         'C19 H16 Cd N4 O5, 2(H2 O)'
_chemical_formula_sum            'C19 H20 Cd N4 O7'
_chemical_formula_weight         528.79
_chemical_name_systematic
'Poly[[aqua(\m~2~-benzene-1,3-dicarboxylato-\k^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^){\m~2~-2-[(1<i>H</i>-imidazol-1-yl)methyl]-1<i>H</i>-benzimidazole-\k^2^<i>N</i>:<i>N</i>'}cadmium(II)] dihydrate]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   mixed
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_cell_length_b                   10.256(2)
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;
CrystalClear (Rigaku/MSC, 2004)
;
_computing_data_collection
;
CrystalClear (Rigaku/MSC, 2004)
;
_computing_data_reduction
;
CrystalClear (Rigaku/MSC, 2004)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
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;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_max         27.859
_diffrn_reflns_theta_min         2.240
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.122
_exptl_absorpt_correction_T_max  1.0000
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;
(CrystalClear; Rigaku/MSC, 2004)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_description       Prism
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_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.415
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0320
_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^)+(0.0227P)^2^+0.8447P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                4470
_reflns_number_total             4811
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lg3237sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        1019.1(5)
_cod_database_code               2021623
_shelx_estimated_absorpt_t_min   0.815
_shelx_estimated_absorpt_t_max   0.859
_shelx_hkl_checksum              27971
_shelx_res_checksum              51557
_cod_database_fobs_code 2021623