Synthesis, reactivities, and magnetostructural properties of FeIII, FeIII-O-FeIII, and ZnIIFeIII-O-FeIIIZnII complexes of a tetraiminodiphenolate macrocycle.
Biswas, Papu; Ghosh, Meenakshi; Dutta, Sujit K.; Flörke, Ulrich; Nag, Kamalaksha; Inorganic chemistry 45 (2006) 4830–4844; doi:10.1021/ic060183b

data_4350253
_publ_section_title
;
 Synthesis, reactivities, and magnetostructural properties of FeIII,
 FeIII-O-FeIII, and ZnIIFeIII-O-FeIIIZnII complexes of a
 tetraiminodiphenolate macrocycle.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4830
_journal_page_last               4844
_journal_paper_doi               10.1021/ic060183b
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C72 H68 Cl2 Fe2 N12 O29 P2 Zn2'
_chemical_formula_weight         1940.66
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.001(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.2859(5)
_cell_length_b                   19.2184(7)
_cell_length_c                   14.7702(5)
_cell_measurement_reflns_used    7414
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.61
_cell_measurement_theta_min      2.16
_cell_volume                     4033.0(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  'SHELXTL (Bruker, 2002)'
_computing_structure_refinement  'SHELXTL (Bruker, 2002)'
_computing_structure_solution    'SHELXTL (Bruker, 2002)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            40312
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0
_diffrn_standards_number         7478
_exptl_absorpt_coefficient_mu    1.137
_exptl_absorpt_correction_T_max  0.8130
_exptl_absorpt_correction_T_min  0.6591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         9618
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0725P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1339
_reflns_number_gt                6777
_reflns_number_total             9618
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060183bsi20060201_102512.cif
_cod_data_source_block           Complex_6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4350253