Methoxy[<i>meso</i>-5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrinato]iron(III), [Fe(TDFPP)(OCH~3~)]
Kim, Youngmee; Nam, Wonwoo; Lim, Mi Hee; Jin, Sook-Won; Lough, Alan J.; Kim, Sung-Jin; Acta Crystallographica Section C 57 (2001) 556–557; doi:10.1107/S0108270101003006

data_2011971
_publ_section_title
;Methoxy[<i>meso</i>-5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrinato]iron(III),
 [Fe(TDFPP)(OCH~3~)]
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              556
_journal_page_last               557
_journal_paper_doi               10.1107/S0108270101003006
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Fe(C44 H20 F8 N4 )(CH3 O)]'
_chemical_formula_moiety         'C45 H23 F8 Fe N4 O'
_chemical_formula_sum            'C45 H23 F8 Fe N4 O'
_chemical_formula_weight         843.3
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.39(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.4526(4)
_cell_length_b                   12.6673(5)
_cell_length_c                   12.6426(5)
_cell_measurement_reflns_used    11483
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.0
_cell_volume                     1816.3(4)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  Kappa-CCD
_diffrn_measurement_method       '\f scans \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .08
_diffrn_reflns_av_sigmaI/netI    .082
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11483
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    .50
_exptl_absorpt_correction_T_max  .961
_exptl_absorpt_correction_T_min  .915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             854
_exptl_crystal_size_max          .18
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .08
_refine_diff_density_max         .44
_refine_diff_density_min         -.48
_refine_ls_extinction_coef       .017(3)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1998)'
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3198
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          .120
_refine_ls_R_factor_gt           .079
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0657P)^2^+4.6789P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .207
_reflns_number_gt                2188
_reflns_number_total             3198
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1037.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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 
;
_cod_original_cell_volume        1816.31(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011971