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_2021187
_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) (C12 H12 N4 O) (H2 O)3], 4H2 O'
_chemical_formula_moiety         'C21 H22 Br3 Cd N5 O8, 4(H2O)'
_chemical_formula_sum            'C21 H30 Br3 Cd N5 O12'
_chemical_formula_weight         896.63
_chemical_name_systematic
'<i>catena</i>-Poly[[[tetraaquacadmium(II)]-\m-1,3-bis(pyridin-3-ylmethyl)urea-\k^2^<i>N</i>^1^:<i>N</i>^1'^-[diaquabis(5-amino-2,4,6-tribromoisophthalato-\k<i>O</i>)cadmium(II)]-\m-1,3-bis(pyridin-3-ylmethyl)urea-\k^2^<i>N</i>^1^:<i>N</i>^1'^] octahydrate]'
_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                 116.410(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.7463(13)
_cell_length_b                   8.6866(7)
_cell_length_c                   21.9891(13)
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.4808
_cell_measurement_theta_min      2.4760
_cell_volume                     3036.0(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 0.995
_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  0.0322
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_min         2.476
_exptl_absorpt_coefficient_mu    4.734
_exptl_absorpt_correction_T_max  0.337
_exptl_absorpt_correction_T_min  0.290
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.977
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         6951
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0301
_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^)+(0.0401P)^2^+1.6888P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0785
_reflns_number_gt                5557
_reflns_number_total             6951
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ly3068sup1.cif
_cod_data_source_block           2
_cod_database_code               2021187
_shelx_hkl_checksum              68129
_shelx_res_checksum              48355
_cod_database_fobs_code 2021187