Reversal of H2O and OH-Ligand Field Strength on the Magnetochemical Series Relative to the Spectrochemical Series. Novel 1-equiv Water Chemistry of Iron(III) Tetraphenylporphyrin Complexes
Daniel R. Evans; Christopher A. Reed; Journal of the American Chemical Society 122 (2000) 4660–4667; doi:10.1021/ja994478i

data_4116010
_publ_section_title
;
 Reversal of H2O and OH-Ligand Field Strength on the Magnetochemical
 Series Relative to the Spectrochemical Series. Novel 1-equiv Water
 Chemistry of Iron(III) Tetraphenylporphyrin Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4660
_journal_page_last               4667
_journal_paper_doi               10.1021/ja994478i
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C45 H34 B11 Br6 Fe N4'
_chemical_formula_weight         1284.98
_chemical_name_common
'Ferric Tetraphenylporphryin Hexabromocarborane'
_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                 97.94(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.378(4)
_cell_length_b                   16.097(8)
_cell_length_c                   24.458(3)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      62.500
_cell_measurement_theta_min      7.574
_cell_volume                     4827(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      163(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
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_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_max         45.06
_diffrn_reflns_theta_min         3.30
_diffrn_standards_decay_%        14.96
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.620
_exptl_absorpt_correction_T_max  0.771
_exptl_absorpt_correction_T_min  0.412
_exptl_absorpt_correction_type   Psi-Scans
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_F_000             2492
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.063
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    'riding model'
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_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.466
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_obs          0.0757
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2113
_refine_ls_wR_factor_obs         0.1904
_reflns_number_observed          2624
_reflns_number_total             3430
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja994478i_2.cif
_cod_data_source_block           p3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] 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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4826.5(29)
_cod_database_code               4116010