<i>catena</i>-Poly[[[dibromidocadmium]-μ~2~-1,1'-(butane-1,4-diyl)bis(pyridinium-4-carboxylate)] monohydrate]
Guo, Feijun; Li, Yuan; Yang, Simin; Chen, Ruizhan; Acta Crystallographica Section E 67 (2011) m729–; doi:10.1107/S160053681101662X

data_2230358
_publ_section_title
;
 <i>catena</i>-Poly[[[dibromidocadmium]-\m~2~-1,1'-(butane-1,4-diyl)bis(pyridinium-4-carboxylate)]
 monohydrate]
;
_journal_coeditor_code           HY2426
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m729
_journal_paper_doi               10.1107/S160053681101662X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd Br2 (C16 H16 N2 O4)], H2 O'
_chemical_formula_moiety         'C16 H16 Br2 Cd N2 O4, H2 O'
_chemical_formula_sum            'C16 H18 Br2 Cd N2 O5'
_chemical_formula_weight         590.53
_chemical_name_systematic
;
<i>catena</i>-Poly[[[dibromidocadmium]-\m-1,1'-(butane-1,4-
diyl)bis(pyridinium-4-carboxylate)] monohydrate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.4100(10)
_cell_angle_beta                 87.060(2)
_cell_angle_gamma                71.5810(10)
_cell_formula_units_Z            2
_cell_length_a                   7.6529(5)
_cell_length_b                   9.3969(6)
_cell_length_c                   14.0198(9)
_cell_measurement_reflns_used    3238
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      1.51
_cell_volume                     920.75(10)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0125
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5114
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.15
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    5.556
_exptl_absorpt_correction_T_max  0.41
_exptl_absorpt_correction_T_min  0.34
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.130
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.451
_refine_diff_density_min         -2.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3600
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+9.2463P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1181
_reflns_number_gt                3238
_reflns_number_total             3600
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2426.cif
_cod_data_source_block           I
_cod_database_code               2230358
_cod_database_fobs_code          2230358