Bis(tetrahydrofuran-κ<i>O</i>)(<i>meso</i>-5,10,15,20-tetraisopropylporphyrinato-κ^4^<i>N</i>)iron(III) perchlorate
Ohgo, Yoshiki; Saitoh, Takashi; Nakamura, Mikio; Acta Crystallographica Section C 57 (2001) 233–234; doi:10.1107/S0108270100015833

data_2011818
_publ_section_title
;Bis(tetrahydrofuran-\k<i>O</i>)(<i>meso</i>-5,10,15,20-tetraisopropylporphyrinato-\k^4^<i>N</i>)iron(III)
 perchlorate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              233
_journal_page_last               234
_journal_paper_doi               10.1107/S0108270100015833
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Fe (C32 H36 N4) (C4 H8 O)2] , Cl O4'
_chemical_formula_moiety         'C40 H52 Fe N4 O2 + , Cl O4 -'
_chemical_formula_sum            'C40 H52 Cl Fe N4 O6'
_chemical_formula_weight         776.16
_chemical_name_systematic
;
[Bis(tetrahydrofuran-\kO)(meso-5,10,15,20-tetraisopropylporphyrinato-\k^4^N)
iron(III)] perchlorate
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 92.8(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.56(10)
_cell_length_b                   32.98(15)
_cell_length_c                   11.64(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15.56
_cell_measurement_theta_min      14.36
_cell_volume                     4049(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1992a)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992b)'
_computing_molecular_graphics    'SV (Nemoto & Ohashi, 1993)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full .962
_diffrn_measured_fraction_theta_max .962
_diffrn_measurement_device_type  'Rigaku AFC-5'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .037
_diffrn_reflns_av_sigmaI/netI    .083
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9566
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        -.716
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .488
_exptl_absorpt_correction_T_max  .907
_exptl_absorpt_correction_T_min  .819
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .2
_refine_diff_density_max         .68
_refine_diff_density_min         -.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .911
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         9128
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      .911
_refine_ls_R_factor_all          .168
_refine_ls_R_factor_gt           .063
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1329P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .215
_reflns_number_gt                4237
_reflns_number_total             9128
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            oa1111.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.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1329P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.1329P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        405E1(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011818