Crystal structure of <i>catena</i>-poly[[diaquabis(4-formylbenzoato-κ<i>O</i>^1^)cobalt(II)]-μ-pyrazine-κ^2^<i>N</i>:<i>N</i>']
Aşkın, Gülçin Şefiye; Çelik, Fatih; Dilek, Nefise; Necefoğlu, Hacali; Hökelek, Tuncer; Acta Crystallographica Section E 71 (2015) 339–341; doi:10.1107/S205698901500403X

data_2240477
_publ_section_title
;
 Crystal structure of
 <i>catena</i>-poly[[diaquabis(4-formylbenzoato-\k<i>O</i>^1^)cobalt(II)]-\m-pyrazine-\k^2^<i>N</i>:<i>N</i>']
;
_journal_coeditor_code           WM5129
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              339
_journal_page_last               341
_journal_paper_doi               10.1107/S205698901500403X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Co (C8 H5 O3)2 (C4 H4 N2) (H2 O1)2]'
_chemical_formula_moiety         'C20 H18 Co N2 O8'
_chemical_formula_sum            'C20 H18 Co N2 O8'
_chemical_formula_weight         473.29
_chemical_name_systematic
<i>catena</i>-Poly[[diaquabis(4-formylbenzoato-\k<i>O</i>^1^)cobalt(II)]-\m-pyrazine-\k^2^<i>N</i>:<i>N</i>']
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 94.4320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.1623(6)
_cell_length_b                   7.1193(2)
_cell_length_c                   12.2911(3)
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.38
_cell_volume                     1933.49(9)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2012)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2012)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2012)
;
_computing_molecular_graphics
;
<i>ORTEP-3</i> for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
<i>SHELXL97</i> (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>SHELXS97</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART BREEZE CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0100
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27023
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.941
_exptl_absorpt_correction_T_max  0.9135
_exptl_absorpt_correction_T_min  0.8301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2012)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.344
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2427
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0250
_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^)+(0.0409P)^2^+1.5712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                2336
_reflns_number_total             2427
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5129sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2240477
_cod_database_fobs_code          2240477