Controlled generation of highly saddled (porphyrinato)iron(III) iodide, tri-iodide and one-electron oxidized complexes
Dipankar Sahoo; Sankar Prasad Rath; Chem.Commun. 51 (2015) 16790–; doi:10.1039/C5cc07111A

data_7118082
_publ_section_title
;
 Controlled generation of highly saddled (porphyrinato)iron(III) iodide,
 tri-iodide and one-electron oxidized complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              16790
_journal_paper_doi               10.1039/C5cc07111A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C68.25 H76.5 Cl0.5 Fe I N4'
_chemical_formula_weight         1153.30
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-08-21 deposited with the CCDC.
2015-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   19.736(5)
_cell_length_b                   24.456(5)
_cell_length_c                   31.304(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.5
_cell_volume                     15109(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \W
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            87734
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
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_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.064
_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_crystal_colour            'DARK RED'
_exptl_crystal_density_diffrn    1.014
_exptl_crystal_description       BLOCK
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_refine_diff_density_max         1.387
_refine_diff_density_min         -2.177
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         13271
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.0888
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1499P)^2^+49.2763P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.2583
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_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9478
_reflns_number_total             13271
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc07111a2.cif
_cod_data_source_block           23JANA_0M
_cod_original_formula_sum        'C68.25 H76.50 Cl0.50 Fe I N4'
_cod_database_code               7118082
_shelx_estimated_absorpt_t_min   0.847
_shelx_estimated_absorpt_t_max   0.902
_shelxl_version_number           2014-3
_shelx_res_checksum              64258