Bis(2-hydroxyiminomethyl-6-methoxyphenolato-κ^2^<i>O</i>^1^,<i>N</i>)cobalt(II)
Zhang, Shu Hua; Ge, Cheng Min; Feng, Chao; Acta Crystallographica Section E 64 (2008) m1627–; doi:10.1107/S1600536808039512

data_2220087
_publ_section_title
Bis(2-hydroxyiminomethyl-6-methoxyphenolato-\k^2^<i>O</i>^1^,<i>N</i>)cobalt(II)
_journal_coeditor_code           BI2324
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1627
_journal_paper_doi               10.1107/S1600536808039512
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co (C8 H8 N O3)2]'
_chemical_formula_moiety         'C16 H16 Co N2 O6'
_chemical_formula_sum            'C16 H16 Co N2 O6'
_chemical_formula_weight         391.24
_chemical_name_systematic
Bis(2-hydroxyiminomethyl-6-methoxyphenolato-\k^2^<i>O</i>^1^,<i>N</i>)cobalt(II)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 95.375(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.4254(19)
_cell_length_b                   4.9111(11)
_cell_length_c                   18.951(4)
_cell_measurement_reflns_used    4577
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      2.56
_cell_volume                     780.7(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4577
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.137
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             402
_exptl_crystal_size_max          0.219
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.139
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         1433
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0303P)^2^+0.2885P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0652
_reflns_number_gt                1216
_reflns_number_total             1433
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2324.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2220087
_cod_database_fobs_code          2220087