Models for Nonheme Iron Intermediates: Structural Basis for Tuning the Spin States of Fe(TPA) Complexes
Yan Zang; Jinheung Kim; Yanhong Dong; Elizabeth C. Wilkinson; Evan H. Appelman; Lawrence Que; Journal of the American Chemical Society 119 (1997) 4197–4205; doi:10.1021/ja9638521

data_4116964
_publ_section_title
;
 Models for Nonheme Iron Intermediates: Structural Basis for Tuning the
 Spin States of Fe(TPA) Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4197
_journal_page_last               4205
_journal_paper_doi               10.1021/ja9638521
_journal_volume                  119
_journal_year                    1997
_chemical_compound_source        'J. Kim / Prof. L. Que'
_chemical_formula_sum            'C24 H27 Cl2 Fe N4 O10'
_chemical_formula_weight         658.25
_chemical_name_common            95089
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 96.500(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7905(1)
_cell_length_b                   9.0849(3)
_cell_length_c                   35.1580(9)
_cell_measurement_temperature    173(2)
_cell_volume                     2789.70(12)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(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  0.0670
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            11220
_diffrn_reflns_theta_max         24.10
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dark brown'
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.177
_refine_ls_goodness_of_fit_obs   1.275
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         4356
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.187
_refine_ls_restrained_S_obs      1.279
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_obs          0.0939
_refine_ls_shift/esd_max         -0.007
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0654P)^2^+9.8689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2137
_refine_ls_wR_factor_obs         0.1957
_reflns_number_observed          3236
_reflns_number_total             4357
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9638521.cif
_cod_data_source_block           95089
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0654P)^2^+9.8689P] 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^)+(0.0654P)^2^+9.8689P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4116964