Crystal structure of <i>catena</i>-poly[[[diaquacobalt(II)]-bis(μ-hex-3-enedinitrile-κ^2^<i>N</i>:<i>N</i>')] bis(tetrafluoridoborate)]
Son, Jung-Su; Lim, Sung-Chul; Lee, Hochun; Hong, Seung-Tae; Acta Crystallographica Section E 71 (2015) m135–m136; doi:10.1107/S2056989015009548

data_2240766
_publ_section_title
;
 Crystal structure of
 <i>catena</i>-poly[[[diaquacobalt(II)]-bis(\m-hex-3-enedinitrile-\k^2^<i>N</i>:<i>N</i>')]
 bis(tetrafluoridoborate)]
;
_journal_coeditor_code           WM5160
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m135
_journal_page_last               m136
_journal_paper_doi               10.1107/S2056989015009548
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Co (C6 H6 N2) (H2 O1)2]  (B F4)2'
_chemical_formula_moiety         'C12 H16 Co N4 O2 2+, 2(B F4 -)'
_chemical_formula_sum            'C12 H16 B2 Co F8 N4 O2'
_chemical_formula_weight         480.84
_chemical_name_systematic
'<i>catena</i>-poly[[[diaquacobalt(II)]-bis(\m-hex-3-enedinitrile-\k^2^<i>N</i>:<i>N</i>')] bis(tetrafluoridoborate)]'
_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   difmap
_atom_sites_solution_primary     direct
_audit_creation_method           'form.cif (version 2.0)'
_cell_angle_alpha                71.380(5)
_cell_angle_beta                 88.458(5)
_cell_angle_gamma                66.184(4)
_cell_formula_units_Z            1
_cell_length_a                   7.9839(11)
_cell_length_b                   8.3434(11)
_cell_length_c                   8.8441(13)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    103
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     507.20(12)
_computing_cell_refinement
;
SAINT (Bruker, 2006)
;
_computing_data_collection
;
APEX2 (Bruker, 2006)
;
_computing_data_reduction
;
SAINT (Bruker, 2006)
;
_computing_molecular_graphics
;
ATOMS (Dowty, 2000)
;
_computing_publication_material
;
CRYSTALS (Betteridge <i>et al.</i>,  2003)
;
_computing_structure_refinement
;
CRYSTALS (Betteridge <i>et al.</i>,  2003)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      103
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14705
_diffrn_reflns_theta_full        25.912
_diffrn_reflns_theta_max         28.474
_diffrn_reflns_theta_min         2.835
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2006)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             241
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.83
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.87
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2202
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.0002399
_refine_ls_shift/su_mean         0.0000216
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 W = 1
;
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0848
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.068
_reflns_number_gt                2233
_reflns_number_total             2501
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5160sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        507.21(12)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               2240766
_cod_database_fobs_code          2240766