<i>catena</i>-Poly[[[<i>cis</i>-aquadibromidocobalt(II)]-μ-(pyrazine-2-carboxylic acid)-κ^3^<i>N</i>^1^,<i>O</i>:<i>N</i>^4^] monohydrate]
Dares, Christopher; Fournier, Rene; Lever, A. B. P.; Acta Crystallographica Section E 67 (2011) m1798–m1799; doi:10.1107/S1600536811048628

data_2232617
_publ_section_title
;
 <i>catena</i>-Poly[[[<i>cis</i>-aquadibromidocobalt(II)]-\m-(pyrazine-2-carboxylic
 acid)-\k^3^<i>N</i>^1^,<i>O</i>:<i>N</i>^4^] monohydrate]
;
_journal_coeditor_code           BX2383
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1798
_journal_page_last               m1799
_journal_paper_doi               10.1107/S1600536811048628
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co Br2 (C5 H4 N2 O2) (H2 O)], H2 O'
_chemical_formula_moiety         'C5 H6 Br2 Co1 N2 O3, H2 O'
_chemical_formula_sum            'C5 H8 Br2 Co N2 O4'
_chemical_formula_weight         378.88
_chemical_name_systematic
;
<i>catena</i>-Poly[[[<i>cis</i>-aquadibromidocobalt(II)]-\m-
(pyrazine-2-carboxylic acid)-\k^3^<i>N</i>^1^,<i>O</i>:<i>N</i>^4^]
monohydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 106.043(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9367(3)
_cell_length_b                   13.9983(3)
_cell_length_c                   11.1446(5)
_cell_measurement_reflns_used    3286
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.55
_cell_volume                     1040.02(7)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_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  0.0547
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7275
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    9.324
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SORTAV; Blessing, 1995)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.42
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.767
_refine_diff_density_min         -1.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2375
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0510P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                2013
_reflns_number_total             2375
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            bx2383.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232617
_cod_database_fobs_code          2232617