Dinuclear CoIIMII (M = Pb or Co) complexes having a “Co(salen)” entity in a macrocyclic framework: ligand modulation effect and neighboring metal(II) effect upon oxygenation at the “Co(salen)” center
Furutachi, Hideki; Fujinami, Shuhei; Suzuki, Masatatsu; Ōkawa, Hisashi; Journal of the Chemical Society, Dalton Transactions  (2000) 2761–; doi:10.1039/b001881n

data_7009551
_publ_contact_author
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    ENTER NAME
 ENTER ADDRESS
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_publ_section_title
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 Dinuclear CoIIMII (M&#x2005;=&#x2005;Pb or Co) complexes having a
 &#x201C;Co(salen)&#x201D; entity in a macrocyclic framework: ligand
 modulation effect and neighboring metal(II) effect upon oxygenation at
 the &#x201C;Co(salen)&#x201D; center
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_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2761
_journal_paper_doi               10.1039/b001881n
_journal_year                    2000
_chemical_formula_sum            'C26 H35 Cl2 Co N5 O12 Pb'
_chemical_formula_weight         946.63
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             'Thu Feb 25 17:47:46 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.985(5)
_cell_length_b                   19.711(2)
_cell_length_c                   16.547(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      14.0
_cell_volume                     6518(2)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.05000
_diffrn_orient_matrix_UB_12      -0.00060
_diffrn_orient_matrix_UB_13      0.00106
_diffrn_orient_matrix_UB_21      -0.00105
_diffrn_orient_matrix_UB_22      0.03344
_diffrn_orient_matrix_UB_23      -0.04543
_diffrn_orient_matrix_UB_31      -0.00013
_diffrn_orient_matrix_UB_32      -0.03814
_diffrn_orient_matrix_UB_33      -0.03985
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6351
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        1.01
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.909
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3720.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.79
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.400
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     425
_refine_ls_number_reflns         3737
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0320
_refine_ls_shift/esd_max         0.0020
_refine_ls_shift/esd_mean        0.0000
_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         0.0230
_reflns_number_observed          3737
_reflns_number_total             6351
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            b001881n.txt
_cod_data_source_block           '[CoPb(L1)'
_cod_depositor_comments
;
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        6518(1)
_cod_original_sg_symbol_H-M      'P b c a      '
_cod_original_formula_sum        'C26 H35 Cl2 Co N5 O12 Pb '
_cod_database_code               7009551