Ligand orientation control in low-spin six-coordinate (porphinato)iron(II) species.
Hu, Chuanjiang; Noll, Bruce C.; Schulz, Charles E.; Scheidt, W. Robert; Inorganic chemistry 44 (2005) 4346–4358; doi:10.1021/ic050320p

data_4340430
_publ_section_title
;
 Ligand orientation control in low-spin six-coordinate
 (porphinato)iron(II) species.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4346
_journal_page_last               4358
_journal_paper_doi               10.1021/ic050320p
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C259.80 H259.85 Cl1.40 Fe4 N29.88 O0.76'
_chemical_formula_sum            'C259.8 H259.85 Cl1.4 Fe4 N29.88 O0.76'
_chemical_formula_weight         4085.99
_chemical_melting_point          ?
_chemical_name_common            '[Fe(TMP)(2-MeHIm)2][Fe(TMP)(2-MeHIm)]'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.8634(3)
_cell_length_b                   39.8634(3)
_cell_length_c                   28.1013(6)
_cell_measurement_reflns_used    7450
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.22
_cell_measurement_theta_min      2.17
_cell_volume                     44655.5(11)
_computing_cell_refinement       'BRUKER APEX2/SAINT'
_computing_data_collection       'BRUKER APEX2'
_computing_data_reduction        'BRUKER SHELXL'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            194984
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         0.72
_exptl_absorpt_coefficient_mu    0.334
_exptl_absorpt_correction_T_max  0.9373
_exptl_absorpt_correction_T_min  0.8985
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             17294
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.463(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2649
_refine_ls_number_reflns         44982
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1341P)^2^+6.1016P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1728
_refine_ls_wR_factor_ref         0.1903
_reflns_number_gt                34716
_reflns_number_total             44982
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050320psi20050302_111512.cif
_cod_data_source_block           final
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Tetragonal' changed to 'tetragonal' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      I-4
_cod_original_formula_sum        'C259.80 H259.85 Cl1.40 Fe4 N29.88 O0.76'
_cod_database_code               4340430