Crystal structure of <i>catena</i>-poly[[[<i>trans</i>-bis(acetonitrile-κ<i>N</i>)diaquacobalt(II)]-μ-pyrazine-κ^2^<i>N</i>:<i>N</i>'] dinitrate]
Liu, Chen; Felts, Ashley C.; Thuijs, Annaliese E.; Useche, Aaron; Abboud, Khalil A.; Acta Crystallographica Section E 72 (2016) 151–154; doi:10.1107/S2056989016000220

data_2241458
_publ_section_title
;
 Crystal structure of
 <i>catena</i>-poly[[[<i>trans</i>-bis(acetonitrile-\k<i>N</i>)diaquacobalt(II)]-\m-pyrazine-\k^2^<i>N</i>:<i>N</i>']
 dinitrate]
;
_journal_coeditor_code           WM5260
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              151
_journal_page_last               154
_journal_paper_doi               10.1107/S2056989016000220
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Co (N O3)2 (C4 H4 N2) (C2 H3 N)2 (H2 O)2]'
_chemical_formula_moiety         'C8 H14 Co N6 O8'
_chemical_formula_sum            'C8 H14 Co N6 O8'
_chemical_formula_weight         381.18
_chemical_name_systematic
'<i>catena</i>-Poly[[[<i>trans</i>-bis(acetonitrile-\k<i>N</i>)diaquacobalt(II)]-\m-pyrazine-\k^2^<i>N</i>:<i>N</i>'] dinitrate]'
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 110.8803(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.0798(3)
_cell_length_b                   15.0376(6)
_cell_length_c                   7.9329(3)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     789.10(5)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
XP in SHELXTL-plus (Sheldrick, 2008) and
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014/7 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXLT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII DUO CCD'
_diffrn_measurement_method       '\f- and \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            21292
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         2.709
_diffrn_standards_decay_%        1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.138
_exptl_absorpt_correction_T_max  0.9038
_exptl_absorpt_correction_T_min  0.7348
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
based on measured indexed crystal faces using
SHELXTL2014 (Sheldrick, 2015<i>b</i>)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_description       needle
_exptl_crystal_F_000             390
_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.077
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.313
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0190
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0316P)^2^+0.2947P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0549
_reflns_number_gt                1687
_reflns_number_total             1811
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5260sup1.cif
_cod_data_source_block           I
_cod_database_code               2241458
_shelx_estimated_absorpt_t_min   0.736
_shelx_estimated_absorpt_t_max   0.918
_shelx_hkl_checksum              25003
_shelx_res_checksum              88975
_cod_database_fobs_code 2241458