Poly[[aqua(μ~2~-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>')[μ~3~-3-bromo-2-(carboxylatomethyl)benzoato-κ^3^<i>O</i>^1^:<i>O</i>^1'^:<i>O</i>^2^]cadmium] monohydrate]
Liu, Yangmei; Cao, Kai; Wang, Fenglin; Acta Crystallographica Section E 68 (2012) m1071–; doi:10.1107/S1600536812031297

data_2235858
_publ_section_title
;
 Poly[[aqua(\m~2~-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>')[\m~3~-3-bromo-2-(carboxylatomethyl)benzoato-\k^3^<i>O</i>^1^:<i>O</i>^1'^:<i>O</i>^2^]cadmium]
 monohydrate]
;
_journal_coeditor_code           HY2559
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1071
_journal_paper_doi               10.1107/S1600536812031297
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd (C9 H5 Br O4) (C10 H8 N2) (H2 O)], H2 O'
_chemical_formula_moiety         'C19 H15 Br Cd N2 O5, H2 O'
_chemical_formula_sum            'C19 H17 Br Cd N2 O6'
_chemical_formula_weight         561.66
_chemical_name_systematic
;
Poly[[aqua(\m~2~-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>')[\m~3~-3-bromo-2-
(carboxylatomethyl)benzoato-\k^3^<i>O</i>^1^:<i>O</i>^1'^:<i>O</i>^2^]cadmium]
monohydrate]
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.344(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.3257(19)
_cell_length_b                   9.1312(18)
_cell_length_c                   11.652(2)
_cell_measurement_reflns_used    1319
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      21.25
_cell_measurement_theta_min      2.56
_cell_volume                     972.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5248
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    3.216
_exptl_absorpt_correction_T_max  0.5380
_exptl_absorpt_correction_T_min  0.4662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.930
_refine_ls_abs_structure_details 'Flack (1983), 1096 Friedel pairs'
_refine_ls_abs_structure_Flack   0.07(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3122
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.07P)^2^+1.99P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                2807
_reflns_number_total             3122
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2559.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2235858
_cod_database_fobs_code          2235858