Heterotrinuclear Oxo-Bridged FeIIIORuIVOFeIII Complexes of Ruthenium Porphyrin and Borylated Low-Spin Iron Dioximes1
Isak Vernik; Dennis V. Stynes; Inorganic Chemistry 37 (1998) 10–17; doi:10.1021/ic9710162

data_4322600
_publ_contact_author
;
 Dennis V. Stynes
 York University
 North York
 Ontario
 Canada
 M3J 1P3
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_publ_section_title
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 Heterotrinuclear Oxo-Bridged FeIIIORuIVOFeIII Complexes of Ruthenium
 Porphyrin and Borylated Low-Spin Iron Dioximes1
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10
_journal_page_last               17
_journal_paper_doi               10.1021/ic9710162
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C112 H98 B4 F8 Fe2 N14 O14 Ru'
_chemical_formula_weight         2272.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.4080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.84500(10)
_cell_length_b                   27.1837(2)
_cell_length_c                   24.95250(10)
_cell_measurement_reflns_used    300
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      56.62
_cell_volume                     11425.70(12)
_computing_data_collection       'Siemens SMART'
_computing_molecular_graphics    'SHELXTL XP'
_computing_publication_material  'SHELX CIFTAB'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1393
_diffrn_reflns_av_sigmaI/netI    0.1374
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
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_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.460
_exptl_absorpt_correction_T_max  0.319
_exptl_absorpt_correction_T_min  0.200
_exptl_absorpt_correction_type   PSI
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_F_000             4672
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.277
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.372
_refine_ls_matrix_type           full
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_refine_ls_R_factor_obs          0.1209
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_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1135P)^2^+84.0645P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.5667
_refine_ls_wR_factor_obs         0.2937
_reflns_number_observed          10534
_reflns_number_total             27233
_reflns_observed_criterion       >4sigma(I)
_cod_data_source_file            ic9710162.cif
_cod_data_source_block           isak
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1135P)^2^+84.0645P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1135P)^2^+84.0645P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4322600