Crystal structure of tris(2,2'-bipyridine)cobalt(II) bis(1,1,3,3-tetracyano-2-ethoxypropenide)
Benabdallah, Jamila; Setifi, Zouaoui; Setifi, Fatima; Boughzala, Habib; Titi, Abderrahim; Acta Crystallographica Section E 75 (2019) 142–145; doi:10.1107/S2056989018018261

data_2242798
_publ_section_title
;
 Crystal structure of tris(2,2'-bipyridine)cobalt(II)
 bis(1,1,3,3-tetracyano-2-ethoxypropenide)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              142
_journal_page_last               145
_journal_paper_doi               10.1107/S2056989018018261
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Co (C10 H8 N2)3] (C9 H5 N4 O)2'
_chemical_formula_moiety         'C30 H24 Co N6 2+, 2(C9 H5 N4 O -)'
_chemical_formula_sum            'C48 H34 Co N14 O2'
_chemical_formula_weight         897.82
_chemical_name_systematic
;
Tris(2,2'-bipyridine)cobalt(II) bis(1,1,3,3-tetracyano-2-ethoxypropenide)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 110.691(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.335(4)
_cell_length_b                   10.9454(17)
_cell_length_c                   18.721(3)
_cell_measurement_reflns_used    289
_cell_measurement_temperature    162(2)
_cell_measurement_theta_max      26.463
_cell_measurement_theta_min      1.949
_cell_volume                     4281.4(12)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015), PLATON (Spek, 2009) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      162(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0841
_diffrn_reflns_av_unetI/netI     0.1150
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16461
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         1.949
_exptl_absorpt_coefficient_mu    0.460
_exptl_absorpt_correction_T_max  0.7545
_exptl_absorpt_correction_T_min  0.6433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       plate
_exptl_crystal_F_000             1852
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.584
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         3929
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0452P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1087
_reflns_number_gt                2190
_reflns_number_total             3929
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5465sup1.cif
_cod_data_source_block           I
_cod_database_code               2242798
_shelx_hkl_checksum              1349
_shelx_res_checksum              6098
_cod_database_fobs_code 2242798