Chloro(3,6,13,16-tetraethyl-2,7,12,17-tetramethylporphycenato-κ^4^<i>N</i>)iron(III) chloroform solvate
Ohgo, Yoshiki; Neya, Saburo; Ikeue, Takahisa; Funasaki, Noriaki; Nakamura, Mikio; Acta Crystallographica Section C 57 (2001) 1046–1047; doi:10.1107/S0108270101009842

data_2012231
_publ_section_title
;Chloro(3,6,13,16-tetraethyl-2,7,12,17-tetramethylporphycenato-\k^4^<i>N</i>)iron(III)
 chloroform solvate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1046
_journal_page_last               1047
_journal_paper_doi               10.1107/S0108270101009842
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Fe (C33 H37 N4) Cl], C H Cl3'
_chemical_formula_moiety         'C32 H36 Fe Cl N4, C H Cl3'
_chemical_formula_sum            'C33 H37 Cl4 Fe N4'
_chemical_formula_weight         687.32
_chemical_name_common            Porphycene
_chemical_name_systematic
;
Chloro[(3,6,13,16-tetraethyl-2,7,12,17-tetramethylporphycenato)iron(III)]
chloroform solvate
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7220(10)
_cell_length_b                   10.2250(10)
_cell_length_c                   22.319(2)
_cell_measurement_reflns_used    20513
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      .9
_cell_volume                     3305.1(5)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1992a)
;
_computing_data_reduction
;
MSC/AFC Diffractometer Control Software. 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    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full .937
_diffrn_measured_fraction_theta_max .937
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0488
_diffrn_reflns_av_sigmaI/netI    .0372
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19098
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    .809
_exptl_absorpt_correction_T_max  .851
_exptl_absorpt_correction_T_min  .849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
ABSCOR (Higashi, 1995)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         .765
_refine_diff_density_min         -.467
_refine_ls_extinction_coef       .025(2)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7514
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          .1039
_refine_ls_R_factor_gt           .0700
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1119P)^2^+1.7054P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .2053
_reflns_number_gt                5436
_reflns_number_total             7514
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1328.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 
;
_cod_original_cell_volume        3305.1(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2012231
_cod_database_fobs_code          2012231