Phenyl derivative of iron 5,10,15-tritolylcorrole.
Nardis, Sara; Cicero, Daniel O.; Licoccia, Silvia; Pomarico, Giuseppe; Berionni Berna, Beatrice; Sette, Marco; Ricciardi, Giampaolo; Rosa, Angela; Fronczek, Frank R.; Smith, Kevin M.; Paolesse, Roberto; Inorganic chemistry 53 (2014) 4215–4227; doi:10.1021/ic5003572

data_4338050
_publ_section_title
;
 Phenyl derivative of iron 5,10,15-tritolylcorrole.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4215
_journal_page_last               4227
_journal_paper_doi               10.1021/ic5003572
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C46 H34 Fe N4, 0.45(C H2 Cl2)'
_chemical_formula_sum            'C46.45 H34.9 Cl0.9 Fe N4'
_chemical_formula_weight         736.84
_chemical_name_systematic
;
 ?
;
_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-97
_cell_angle_alpha                90
_cell_angle_beta                 116.803(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.5056(4)
_cell_length_b                   44.6178(14)
_cell_length_c                   13.2577(4)
_cell_measurement_reflns_used    6048
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      59.9
_cell_measurement_theta_min      3.8
_cell_volume                     7130.6(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'QUAZAR multilayer optics'
_diffrn_radiation_source         'I\mS microfocus'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            31467
_diffrn_reflns_theta_full        60.13
_diffrn_reflns_theta_max         60.13
_diffrn_reflns_theta_min         3.67
_exptl_absorpt_coefficient_mu    4.320
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             3063
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.005
_platon_squeeze_details
;
The 150 electrons per cell removed by SQUEEZE amount to approximately
3.6 molecules of CH~2~Cl~2~ per cell, or 0.45 per corrole complex molecule.
The solvent is included in the formula, FW, density, etc., but is not in
the model.
;
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     925
_refine_ls_number_reflns         10535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0877P)^2^+2.7892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1528
_reflns_number_gt                8121
_reflns_number_total             10535
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic5003572_si_002.cif
_cod_data_source_block           SN04-11(2)
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/rss-feeds/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 

 Adding full bibliography for 4338050.cif.
;
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c  '
_cod_original_formula_sum        'C46.45 H34.90 Cl0.90 Fe N4'
_cod_database_code               4338050