Crystal structure of bis(2-{[(pyridin-2-yl)methylidene]amino}benzoato-κ^3^<i>N</i>,<i>N</i>',<i>O</i>)cobalt(II) <i>N</i>,<i>N</i>-dimethylformamide sesquisolvate
Buvaylo, Elena A.; Kokozay, Vladimir N.; Vassilyeva, Olga Yu.; Skelton, Brian W.; Acta Crystallographica Section E 70 (2014) 164–166; doi:10.1107/S1600536814019485

data_2239965
_publ_section_title
;
 Crystal structure of
 bis(2-{[(pyridin-2-yl)methylidene]amino}benzoato-\k^3^<i>N</i>,<i>N</i>',<i>O</i>)cobalt(II)
 <i>N</i>,<i>N</i>-dimethylformamide sesquisolvate
;
_journal_coeditor_code           WM5044
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              164
_journal_page_last               166
_journal_paper_doi               10.1107/S1600536814019485
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Co (C13 H9 N2 O2)2], 1.5C3 H7 N O'
_chemical_formula_moiety         'C26 H18 Co N4 O4, 1.5(C3 H7 N O)'
_chemical_formula_sum            'C30.5 H28.5 Co N5.5 O5.5'
_chemical_formula_weight         619.02
_chemical_name_systematic
;Bis(2-{[(pyridin-2-yl)methylidene]amino}benzoato-\k^3^<i>N</i>,<i>N</i>',<i>O</i>)cobalt(II)
<i>N</i>,<i>N</i>-dimethylformamide sesquisolvate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                110.061(7)
_cell_angle_beta                 103.559(6)
_cell_angle_gamma                101.430(6)
_cell_formula_units_Z            2
_cell_length_a                   8.4361(6)
_cell_length_b                   13.2603(10)
_cell_length_c                   13.8664(10)
_cell_measurement_reflns_used    10672
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.4503
_cell_measurement_theta_min      2.8267
_cell_volume                     1348.9(2)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics
;
ORTEPII (Johnson, 1976) and DIAMOND (Brandenburg, 1999)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33209
_diffrn_reflns_theta_full        33.5
_diffrn_reflns_theta_max         34
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[<i>CrysAlis PRO</i> (Agilent, 2011) using an expression derived by
Clark &
Reid (1995)]
;
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.542
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         10748
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0594P)^2^+0.4745P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1265
_reflns_number_gt                8599
_reflns_number_total             10748
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5044sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C30.50 H28.50 Co N5.50 O5.50'
_cod_database_code               2239965
_cod_database_fobs_code          2239965