{6,6'-Dimethyl-2,2'-[propane-1,3-diylbis(nitrilomethylidyne)]diphenolato}cobalt(II)
Chen, Yue; Acta Crystallographica Section E 62 (2006) m144–m145; doi:10.1107/S1600536805041838

data_2207876
_publ_section_title
{6,6'-Dimethyl-2,2'-[propane-1,3-diylbis(nitrilomethylidyne)]diphenolato}cobalt(II)
_journal_coeditor_code           SG6048
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m144
_journal_page_last               m145
_journal_paper_doi               10.1107/S1600536805041838
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co (C19 H20 N2 O2)]'
_chemical_formula_moiety         'C19 H20 Co N2 O2'
_chemical_formula_sum            'C19 H20 Co N2 O2'
_chemical_formula_weight         367.30
_chemical_name_systematic
;
{6,6'-Dimethyl-2,2'-[propane-1,3-
diylbis(nitrilomethylidyne)]diphenolato}cobalt(II)
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A -2 2a'
_symmetry_space_group_name_H-M   'A 21 a m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5290(10)
_cell_length_b                   10.398(2)
_cell_length_c                   21.553(3)
_cell_measurement_reflns_used    3132
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.7
_cell_volume                     1687.3(5)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            9543
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.030
_exptl_absorpt_correction_T_max  0.8363
_exptl_absorpt_correction_T_min  0.7018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.276
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         2014
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0344P)^2^+0.5503P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0833
_reflns_number_gt                1858
_reflns_number_total             2014
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg6048.cif
_cod_data_source_block           I
_cod_original_cell_volume        1687.3(4)
_cod_database_code               2207876
_cod_database_fobs_code          2207876