A two-dimensional cadmium(II) coordination polymer constructed from 4-carboxy-1-(4-carboxylatobenzyl)-2-propyl-1<i>H</i>-imidazole-5-carboxylate and 1-(4-carboxylatobenzyl)-2-propyl-1<i>H</i>-imidazole-4-carboxylate ligands
Li, Fenfang; Zhu, Miaoli; Lu, Liping; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618010239

data_2021188
_publ_section_title
;
 A two-dimensional cadmium(II) coordination polymer constructed from
 4-carboxy-1-(4-carboxylatobenzyl)-2-propyl-1<i>H</i>-imidazole-5-carboxylate
 and 1-(4-carboxylatobenzyl)-2-propyl-1<i>H</i>-imidazole-4-carboxylate
 ligands
;
_journal_coeditor_code           KY3143
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618010239
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac
'[Cd2 (C15 H14 N2 O4) (C16 H14 N2 O6) (H2 O)], H2 O'
_chemical_formula_moiety         'C31 H30 Cd2 N4 O11, H2 O'
_chemical_formula_sum            'C31 H32 Cd2 N4 O12'
_chemical_formula_weight         877.40
_chemical_name_systematic
'Poly[[aqua[\m~3~-4-carboxy-1-(4-carboxylatobenzyl)-2-propyl-1<i>H</i>-imidazole-5-carboxylato-\k^5^<i>O</i>^1^<i>O</i>^1'^:<i>N</i>^3^,<i>O</i>^4^:<i>O</i>^5^][\m~4~-1-(4-carboxylatobenzyl)-2-propyl-1<i>H</i>-imidazole-4-carboxylato-\k^7^<i>N</i>^3^,<i>O</i>^4^:<i>O</i>^4^,<i>O</i>^4'^:<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^1^]cadmium(II)] monohydrate]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 109.9860(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2716(5)
_cell_length_b                   26.9672(11)
_cell_length_c                   11.3809(5)
_cell_measurement_reflns_used    9846
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.96
_cell_volume                     3251.0(2)
_computing_cell_refinement
;
SAINT (Bruker, 2000)
;
_computing_data_collection
;
APEX2 (Bruker, 2000)
;
_computing_data_reduction
;
BAINT (Bruker, 2000)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2005)
;
_computing_publication_material
;
pubCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2016 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30736
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.263
_diffrn_reflns_theta_min         2.960
_exptl_absorpt_coefficient_mu    1.379
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2000)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.786
_refine_diff_density_min         -0.910
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         8004
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0495
_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^+12.2789P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1060
_reflns_number_gt                6956
_reflns_number_total             8004
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ky3143sup1.cif
_cod_data_source_block           I
_cod_database_code               2021188
_shelx_estimated_absorpt_t_min   0.820
_shelx_estimated_absorpt_t_max   0.934
_shelx_hkl_checksum              3803
_shelx_res_checksum              97829
_cod_database_fobs_code 2021188