Synthesis and characterization of two one-dimensional Cd^II^ coordination polymers (CPs) with 5-amino-2,4,6-tribromoisophthalic acid and flexible N-donor bipyridyl ligands
Zhang, Chong; Zhang, Kou-Lin; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S205322961801015X

data_2021186
_publ_section_title
;
 Synthesis and characterization of two one-dimensional Cd^II^ coordination
 polymers (CPs) with 5-amino-2,4,6-tribromoisophthalic acid and flexible
 N-donor bipyridyl ligands
;
_journal_coeditor_code           LY3068
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322961801015X
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac
'[Cd (C8 H2 Br3 N O4) (C10 H8 N4) (H2 O)3], 2H2 O'
_chemical_formula_moiety         'C18 H16 Br3 Cd N5 O7, 2(H2 O)'
_chemical_formula_sum            'C18 H20 Br3 Cd N5 O9'
_chemical_formula_weight         802.52
_chemical_name_systematic
'<i>catena</i>-Poly[[[triaqua(5-amino-2,4,6-tribromoisophthalato-\k<i>O</i>)cadmium(II)]-\m-3,3'-(diazene-1,2-diyl)dipyridine-\k^2^<i>N</i>^1^:<i>N</i>^1'^] dihydrate]'
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 102.460(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9226(9)
_cell_length_b                   19.1965(18)
_cell_length_c                   17.2011(16)
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.4205
_cell_measurement_theta_min      2.4440
_cell_volume                     2554.4(4)
_computing_cell_refinement
;
SMART (Bruker, 2008)
;
_computing_data_collection
;
SMART (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2017 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37897
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.524
_diffrn_reflns_theta_min         2.122
_exptl_absorpt_coefficient_mu    5.604
_exptl_absorpt_correction_T_max  0.246
_exptl_absorpt_correction_T_min  0.192
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.087
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.190
_refine_diff_density_min         -1.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5860
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0277
_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^)+(0.0206P)^2^+3.1799P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0597
_reflns_number_gt                4767
_reflns_number_total             5860
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ly3068sup1.cif
_cod_data_source_block           1
_cod_database_code               2021186
_shelx_hkl_checksum              25451
_shelx_res_checksum              62082
_cod_database_fobs_code 2021186