(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_4322226
_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            'C28 H34 Cl Co Mn N5 O9'
_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 11:17:06 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 93.85(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4.00
_cell_length_a                   10.027(3)
_cell_length_b                   11.713(3)
_cell_length_c                   26.821(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    23.0
_cell_measurement_theta_max      30.97
_cell_measurement_theta_min      29.74
_cell_volume                     3142.9(16)
_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      0.04920
_diffrn_orient_matrix_UB_12      -0.00828
_diffrn_orient_matrix_UB_13      0.03348
_diffrn_orient_matrix_UB_21      -0.08691
_diffrn_orient_matrix_UB_22      -0.00065
_diffrn_orient_matrix_UB_23      0.01623
_diffrn_orient_matrix_UB_31      -0.00423
_diffrn_orient_matrix_UB_32      -0.08497
_diffrn_orient_matrix_UB_33      -0.00343
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  2.77
_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       19
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            7981
_diffrn_reflns_theta_max         27.4999
_diffrn_standards_decay_%        0.46
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu_cm 10.743
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1512.00
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_exptl_crystal_size_min          0.200
_refine_diff_density_max         -1.70690
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_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   2.150
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         5370
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0540
_refine_ls_shift/esd_max         1.8930
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0900
_cod_data_source_file            ic9809456_1.cif
_cod_data_source_block           CoMnL23AcO(1)
_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        3142(1)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C28 H34 O9 N5 Co Mn Cl'
_cod_database_code               4322226