Bis[2-(cyclopentyliminomethyl)-4-nitrophenolato-κ^2^<i>N</i>^2^,<i>O</i>]cobalt(II)
Xu, Mai; Wei, Yi-Jun; Wang, Feng-Wu; Acta Crystallographica Section E 67 (2011) m245–; doi:10.1107/S1600536811002194

data_2229017
_publ_section_title
;
 Bis[2-(cyclopentyliminomethyl)-4-nitrophenolato-\k^2^<i>N</i>^2^,<i>O</i>]cobalt(II)
;
_journal_coeditor_code           CV5039
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m245
_journal_paper_doi               10.1107/S1600536811002194
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co (C12 H13 N2 O3)2]'
_chemical_formula_moiety         'C24 H26 Co N4 O6'
_chemical_formula_sum            'C24 H26 Co N4 O6'
_chemical_formula_weight         525.42
_chemical_name_systematic
;
Bis[2-(cyclopentyliminomethyl)-4-nitrophenolato-
\k^2^<i>N</i>^2^,<i>O</i>]cobalt(II)
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_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            16
_cell_length_a                   18.057(2)
_cell_length_b                   18.792(2)
_cell_length_c                   30.070(4)
_cell_measurement_reflns_used    1748
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.3
_cell_volume                     10204(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \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  0.0985
_diffrn_reflns_av_sigmaI/netI    0.0794
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13092
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  0.9188
_exptl_absorpt_correction_T_min  0.8877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4368
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2381
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1016P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1816
_reflns_number_gt                1143
_reflns_number_total             2381
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5039.cif
_cod_data_source_block           I
_cod_original_cell_volume        10203(2)
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               2229017
_cod_database_fobs_code          2229017