Bis(methanol-<i>O</i>)(2,3,7,8,12,13,17,18-octaethylporphyrinato-<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')iron(III) Perchlorate Bis(methanol) Solvate, [Fe^III^(oep)(HOCH~3~)~2~](ClO~4~).2CH~3~OH
Senge, M. O.; Acta Crystallographica Section C 52 (1996) 302–305; doi:10.1107/S0108270195006068

data_2004504
_publ_section_title
;Bis(methanol-<i>O</i>)(2,3,7,8,12,13,17,18-octaethylporphyrinato-<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')iron(III)
 Perchlorate Bis(methanol) Solvate,
 [Fe^III^(oep)(HOCH~3~)~2~](ClO~4~).2CH~3~OH
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              302
_journal_page_last               305
_journal_paper_doi               10.1107/S0108270195006068
_journal_volume                  52
_journal_year                    1996
_chemical_formula_structural     '[C38 H52 Fe N4 O2] (Cl O4), 2CH3 O H'
_chemical_formula_sum            'C40 H60 Cl Fe N4 O8'
_chemical_formula_weight         816.22
_chemical_melting_point          '>300 C (dried sample)'
_chemical_name_systematic
;
(bismethanol)(2,3,7,8,12,13,17,18-octaethylporphyrinato)iron(III)
perchlorate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.45(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.604(8)
_cell_length_b                   8.788(4)
_cell_length_c                   22.082(10)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      11.75
_cell_measurement_theta_min      10
_cell_volume                     4191(3)
_computing_cell_refinement       'P3 Diffractometer Program'
_computing_data_collection       'P3 Diffractometer Program (Siemens, 1989)'
_computing_data_reduction        'XDISK (Siemens, 1991)'
_computing_molecular_graphics    'SHEXTL-Plus (Sheldrick, 1994b)'
_computing_publication_material  SHELXL94
_computing_structure_refinement  'SHELXL94 (Sheldrick, 1994a)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0853
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            5266
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.478
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'blue black'
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    N/A
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.676
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.035
_refine_ls_goodness_of_fit_obs   1.080
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         4812
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.045
_refine_ls_restrained_S_obs      1.093
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_obs          0.0672
_refine_ls_shift/esd_max         0.024
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0672P)^2^ + 10.9712P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1798
_refine_ls_wR_factor_obs         0.1501
_reflns_number_observed          3144
_reflns_number_total             4813
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1038.cif
_cod_data_source_block           compound
_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.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (23
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (26 times).

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 'none' 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        4191.(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2004504