(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_4322229
_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            'C25 H27 Cl Co2 N4 O8'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Wed Aug 19 11:09:12 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                112.49(1)
_cell_angle_beta                 99.22(2)
_cell_angle_gamma                77.63(2)
_cell_formula_units_Z            2.00
_cell_length_a                   12.118(3)
_cell_length_b                   12.156(2)
_cell_length_c                   9.977(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    20.0
_cell_measurement_theta_max      24.31
_cell_measurement_theta_min      20.11
_cell_volume                     1321.4(4)
_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)'
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      20.0
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      -0.03403
_diffrn_orient_matrix_UB_12      0.07496
_diffrn_orient_matrix_UB_13      -0.02084
_diffrn_orient_matrix_UB_21      -0.01004
_diffrn_orient_matrix_UB_22      0.04515
_diffrn_orient_matrix_UB_23      0.10582
_diffrn_orient_matrix_UB_31      0.07702
_diffrn_orient_matrix_UB_32      0.02234
_diffrn_orient_matrix_UB_33      0.01500
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  1.24
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4764
_diffrn_reflns_theta_max         24.9943
_diffrn_standards_decay_%        -1.91
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu_cm 14.141
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             680.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_min          0.300
_refine_diff_density_max         -0.35450
_refine_diff_density_min         0.35160
_refine_ls_extinction_coef       0.33866
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   3.390
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         3606
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0380
_refine_ls_shift/esd_max         1.4180
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0250
_cod_data_source_file            ic9809456_4.cif
_cod_data_source_block           Co2L23AcO(3)
_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        1321.3(5)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C25 H27 O8 N4 Co2 Cl'
_cod_database_code               4322229