A three-dimensional cadmium coordination polymer based on 1,4-bis(1,2,4-triazol-1-yl)but-2-ene and benzene-1,3,5-tricarboxylic acid
Zhou, Qian-Kun; Li, Ni-Ya; Acta Crystallographica Section C 73 (2017) –; doi:10.1107/S2053229617012189

data_2020857
_publ_section_title
;
 A three-dimensional cadmium coordination polymer based on
 1,4-bis(1,2,4-triazol-1-yl)but-2-ene and benzene-1,3,5-tricarboxylic acid
;
_journal_coeditor_code           EG3225
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229617012189
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Cd2 (C9 H4 O6)2 (C8 H10 N6)], 2H2 O'
_chemical_formula_moiety         'C26 H18 Cd2 N6 O12, 2(H2 O)'
_chemical_formula_sum            'C13 H11 Cd N3 O7'
_chemical_formula_weight         867.32
_chemical_name_systematic
'Poly[[[\m~4~-1,4-bis(1,2,4-triazol-1-yl)but-2-ene]bis(\m~3~-5-carboxybenzene-1,3-dicarboxylato)dicadmium(II)] dihydrate]'
_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                 111.47(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.560(3)
_cell_length_b                   13.383(3)
_cell_length_c                   13.302(3)
_cell_measurement_reflns_used    16412
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.892
_cell_volume                     2743.5(12)
_computing_cell_refinement
;
SMART (Bruker, 2001)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2009)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2010)
;
_computing_publication_material
;
PublCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Bruker D8 goniometer with an APEX CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16412
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_min         2.892
_exptl_absorpt_coefficient_mu    1.640
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    2.100
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.296
_refine_ls_extinction_coef       0.00264(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0201
_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^)+(0.0141P)^2^+6.5924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0468
_refine_ls_wR_factor_ref         0.0473
_reflns_number_gt                3022
_reflns_number_total             3144
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            eg3225sup1.cif
_cod_data_source_block           I
_cod_database_code               2020857
_shelx_estimated_absorpt_t_min   0.791
_shelx_estimated_absorpt_t_max   0.840
_shelx_hkl_checksum              93500
_shelx_res_checksum              27251
_cod_database_fobs_code 2020857