(5,10,15,20-Tetraphenylporphyrinato-κ^4^<i>N</i>)bis(<small>L</small>-valine-κ<i>N</i> methyl ester)iron(III) trifluoromethylsulfonate dichloromethane solvate
Kobeissi, Marwan; Toupet, Loic; Simonneaux, Gerard; Acta Crystallographica Section C 58 (2002) m443–m444; doi:10.1107/S0108270102011605

data_2012896
_publ_section_title
;(5,10,15,20-Tetraphenylporphyrinato-\k^4^<i>N</i>)bis(<small>L</small>-valine-\k<i>N</i>
 methyl ester)iron(III) trifluoromethylsulfonate dichloromethane solvate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m443
_journal_page_last               m444
_journal_paper_doi               10.1107/S0108270102011605
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac
'[Fe (C44 H28 N4) (C6 H13 N O2)2] C F3 O3 S , C H2 Cl2'
_chemical_formula_moiety         'C56 H54 Fe N6 O4 + , C F3 O3 S - , C H2 Cl2'
_chemical_formula_sum            'C58 H56 Cl2 F3 Fe N6 O7 S'
_chemical_formula_weight         1164.90
_chemical_name_systematic
;
(5,10,15,20-Tetraphenylporphyrinato-\k^4^N)bis(L-valine-\kN methyl
ester)iron(III) trifluoromethylsulfonate dichloromethane solvate
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                78.1480(10)
_cell_angle_beta                 87.0160(10)
_cell_angle_gamma                75.4850(10)
_cell_formula_units_Z            2
_cell_length_a                   11.3660(2)
_cell_length_b                   14.4438(2)
_cell_length_c                   17.6675(2)
_cell_measurement_reflns_used    16340
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.0
_cell_measurement_theta_min      1.0
_cell_volume                     2748.01(7)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1999)'
_computing_data_reduction
'HKL DENZO (Otwinowski & Minor, 1997) and SCALEPACK'
_computing_molecular_graphics    'PLATON (Spek, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 19.24
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.079
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            33368
_diffrn_reflns_theta_full        32.00
_diffrn_reflns_theta_max         32.00
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.479
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1210
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.59
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.008(8)
_refine_ls_extinction_coef       0.0012(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1406
_refine_ls_number_reflns         33368
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.090
_refine_ls_R_factor_gt           0.049
_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^)+(0.0690P)^2^+0.0588P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.113
_refine_ls_wR_factor_ref         0.133
_reflns_number_gt                23226
_reflns_number_total             33368
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1557.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      P1
_cod_original_formula_sum        'C58 H56 Cl2 F3 Fe N6 O7 S '
_cod_database_code               2012896
_cod_database_fobs_code          2012896