Bis(ferrocenecarboxylato-κ<i>O</i>)bis(2-pyridylmethanol-κ^2^<i>N</i>,<i>O</i>)cobalt(II)
Yu, Youzhu; Guo, Yuhua; Wang, Daqi; Li, Dacheng; Acta Crystallographica Section E 66 (2010) m753–; doi:10.1107/S1600536810020805

data_2226651
_publ_section_title
;
 Bis(ferrocenecarboxylato-\k<i>O</i>)bis(2-pyridylmethanol-\k^2^<i>N</i>,<i>O</i>)cobalt(II)
;
_journal_coeditor_code           RZ2457
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m753
_journal_paper_doi               10.1107/S1600536810020805
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Fe2 Co (C5 H5)2 (C6 H4 O2)2 (C6 H7 N O)2]'
_chemical_formula_moiety         'C34 H32 Co Fe2 N2 O6'
_chemical_formula_sum            'C34 H32 Co Fe2 N2 O6'
_chemical_formula_weight         735.25
_chemical_name_systematic
;
Bis(ferrocenecarboxylato-\k<i>O</i>)bis(2-pyridylmethanol-
\k^2^<i>N</i>,<i>O</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                 90.1410(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.5790(12)
_cell_length_b                   7.7905(9)
_cell_length_c                   15.2975(15)
_cell_measurement_reflns_used    1624
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.447
_cell_measurement_theta_min      2.934
_cell_volume                     1499.1(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7475
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    1.552
_exptl_absorpt_correction_T_max  0.6704
_exptl_absorpt_correction_T_min  0.5756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             754
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2642
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0581P)^2^+0.7962P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1245
_reflns_number_gt                1651
_reflns_number_total             2642
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz2457.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2226651
_cod_database_fobs_code          2226651