Synthesis, crystal structure and characterization of a three-dimensional Cd^II^ coordination polymer constructed from 2,5-bis(1<i>H</i>-1,2,4-triazol-1-yl)terephthalate
Meng, Li; Zhu, Miao-Li; Lu, Li-Ping; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618000025

data_2020942
_publ_section_title
;
 Synthesis, crystal structure and characterization of a three-dimensional
 Cd^II^ coordination polymer constructed from
 2,5-bis(1<i>H</i>-1,2,4-triazol-1-yl)terephthalate
;
_journal_coeditor_code           EG3232
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618000025
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Cd (C12 H6 N6 O4) (H2 O)2]'
_chemical_formula_moiety         'C12 H10 Cd N6 O6'
_chemical_formula_sum            'C12 H10 Cd N6 O6'
_chemical_formula_weight         446.66
_chemical_name_systematic
<i>catena</i>-Poly[diaqua[\m~4~-2,5-bis(1<i>H</i>-1,2,4-triazol-1-yl)terephthalato-\k^4^<i>O</i>^1^:<i>O</i>^4^:<i>N</i>^4^:<i>N</i>^4'^]cadmium(II)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 96.8570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.0932(9)
_cell_length_b                   7.1128(3)
_cell_length_c                   10.4548(4)
_cell_measurement_reflns_used    5786
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      3.04
_cell_volume                     1483.50(11)
_computing_cell_refinement
;
SAINT (Bruker, 2000)
;
_computing_data_collection
;
APEX2 (Bruker, 2000)
;
_computing_data_reduction
;
SAINT (Bruker, 2000)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2005)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXLT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.989
_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  0.0217
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6888
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.250
_diffrn_reflns_theta_min         3.041
_exptl_absorpt_coefficient_mu    1.520
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2000)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.000
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.351
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0172
_refine_ls_R_factor_gt           0.0156
_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^)+(0.0178P)^2^+1.1701P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0379
_refine_ls_wR_factor_ref         0.0386
_reflns_number_gt                1734
_reflns_number_total             1816
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            eg3232sup1.cif
_cod_data_source_block           I
_cod_database_code               2020942
_shelx_estimated_absorpt_t_min   0.751
_shelx_estimated_absorpt_t_max   0.863
_shelx_hkl_checksum              9662
_shelx_res_checksum              44699
_cod_database_fobs_code 2020942