(μ-Phenoxo)2CoIIMII (M = Mn, Co, Zn) Complexes with a Co(salen) Entity in a Macrocyclic Framework: Core Structures and Neighboring MII Effects upon Oxygenation at the Co(salen) Center
Satoru Kita; Hideki Furutachi; Hisashi Ōkawa; Inorganic Chemistry 38 (1999) 4038–4045; doi:10.1021/ic9809456

data_4322227
_publ_section_title
;
 (\m-Phenoxo)2CoIIMII (M = Mn, Co, Zn) Complexes with a Co(salen) Entity
 in a Macrocyclic Framework: Core Structures and Neighboring MII Effects
 upon Oxygenation at the Co(salen) Center
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4038
_journal_page_last               4045
_journal_paper_doi               10.1021/ic9809456
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C29 H36 Co F6 Mn N5 O5 P'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Wed Aug 19 11:17:45 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 93.97(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4.00
_cell_length_a                   10.166(5)
_cell_length_b                   11.934(3)
_cell_length_c                   27.380(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    23.0
_cell_measurement_theta_max      29.96
_cell_measurement_theta_min      29.10
_cell_volume                     3314(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan: PROCESS (MSC)'
_computing_publication_material  'teXsan: FINISH (MSC)'
_computing_structure_refinement  'teXsan: LS (MSC)'
_diffrn_ambient_temperature      23.0
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      -0.00133
_diffrn_orient_matrix_UB_12      0.06413
_diffrn_orient_matrix_UB_13      -0.02353
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      -0.05393
_diffrn_orient_matrix_UB_23      -0.02796
_diffrn_orient_matrix_UB_31      -0.09859
_diffrn_orient_matrix_UB_32      -0.00084
_diffrn_orient_matrix_UB_33      -0.00222
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  1.99
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8445
_diffrn_reflns_theta_max         27.5046
_diffrn_standards_decay_%        1.01
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu_cm 10.098
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1624.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         -0.47740
_refine_diff_density_min         0.56960
_refine_ls_extinction_coef       0.11962
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   2.640
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         4554
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0480
_refine_ls_shift/esd_max         0.0680
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0340
_cod_data_source_file            ic9809456_2.cif
_cod_data_source_block           CoMn(L2_4)(AcO)PF6
_cod_depositor_comments
;
 Changing the values of data items related to the _atom_site_label data item
 (e. g. _geom_bond_atom_site_label_*) to match the _atom_site_label values.

 Antanas Vaitkus,
 2017-01-05
;
_cod_original_cell_volume        3313(1)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C29 H36 O5 N5 Co Mn P F6'
_cod_database_code               4322227