Oxygenation of heterodinuclear di(μ-phenoxo) CoIIMII (M = Mn, Fe or Co) complexes having a “Co(salen)” entity in a macrocyclic framework †
Furutachi, Hideki; Fujinami, Shuhei; Suzuki, Masatatsu; Ōkawa, Hisashi; Journal of the Chemical Society, Dalton Transactions  (1999) 2197–; doi:10.1039/a903099i

data_7027476
_publ_contact_author
;
    ENTER NAME
 ENTER ADDRESS
;
_publ_section_title
;
 Oxygenation of heterodinuclear di(\m-phenoxo) CoIIMII
 (M&#x2005;=&#x2005;Mn, Fe or Co) complexes having a
 &#x201C;Co(salen)&#x201D; entity in a macrocyclic
 framework&#x200A;&#x2020;
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2197
_journal_paper_doi               10.1039/a903099i
_journal_year                    1999
_chemical_formula_sum            'C60 H72 Cl2 Co2 Mn2 N14 O18'
_chemical_formula_weight         1575.96
_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 Apr 15 16:55:23 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                99.57(2)
_cell_angle_beta                 113.00(2)
_cell_angle_gamma                80.14(2)
_cell_formula_units_Z            2
_cell_length_a                   15.296(4)
_cell_length_b                   17.578(5)
_cell_length_c                   14.224(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193.15
_cell_measurement_theta_max      12.38
_cell_volume                     3447.6(16)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      193.15
_diffrn_measurement_device       'Rigaku RAXISII'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'Imaging Plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10375
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.87
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1624.00
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.71
_refine_ls_extinction_coef       0.0040(4)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.184
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     884
_refine_ls_number_reflns         7271
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0506
_refine_ls_shift/esd_max         0.0710
_refine_ls_shift/esd_mean        0.0020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[s2(Fo)] = [s 2c(Fo) + p2Fo2/4]- 1'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0662
_reflns_number_observed          7271
_reflns_number_total             10375
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            903099isup1.cif
_cod_data_source_block           (oxy-1)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '-80' was changed to '193.15' -
it was converted from degrees Celsius(C) to
Kelvins(K).

'_diffrn_ambient_temperature' value '-80' was changed to
'193.15' - it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[s2(Fo)] = [s 2c(Fo) +
p2Fo2/4]- 1 ' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[s2(Fo)] = [s 2c(Fo) + p2Fo2/4]- 1'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3447(1)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C60 H72 Cl2 Co2 N14 Mn2 O18 '
_cod_database_code               7027476
_cell_measurement_theta_         11.04