Diaqua(5,10,15,20-tetraphenylporphinato)iron(III) Perchlorate, [Fe(C~44~H~28~N~4~)(H~2~O)~2~]ClO~4~
Cheng, B.; Scheidt, W. R.; Acta Crystallographica Section C 51 (1995) 1271–1275; doi:10.1107/S0108270195001028

data_2003641
_publ_section_title
;
 Diaqua(5,10,15,20-tetraphenylporphinato)iron(III) Perchlorate,
 [Fe(C~44~H~28~N~4~)(H~2~O)~2~]ClO~4~
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1271
_journal_page_last               1275
_journal_paper_doi               10.1107/S0108270195001028
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C44 H32 Cl Fe N4 O6'
_chemical_formula_sum            'C44 H32 Cl Fe N4 O6'
_chemical_formula_weight         804.04
_chemical_name_systematic
;
Diaquo-5,10,15,20-(Tetraphenylporphinato)iron(III) Perchlorate
;
_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                90.00
_cell_angle_beta                 97.89(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   10.330(1)
_cell_length_b                   24.092(1)
_cell_length_c                   21.543(1)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    127(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      5.1
_cell_volume                     5310.7(6)
_computing_cell_refinement       MADNES
_computing_data_collection       'MADNES (Messerschmitt & Pflugrath, 1987)'
_computing_data_reduction        MADNES
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      127(2)
_diffrn_measurement_device       'Enraf-Nonius FAST area-detector'
_diffrn_measurement_method       'Brute Force'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31873
_diffrn_reflns_reduction_process 'MADNES (Messerschmitt & Pflugrath, 1987)'
_diffrn_reflns_theta_max         28.16
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  0.757
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_type   difabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             2490
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.561
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.057
_refine_ls_goodness_of_fit_obs   1.156
_refine_ls_hydrogen_treatment
;The coordinates and isotropic thermal parameters of the H atoms of the water
ligand were refined. The porphyrin H atoms were idealized with riding model,
C---H = 0.95 \%A
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     840
_refine_ls_number_reflns         11453
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_restrained_S_obs      1.156
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_obs          0.0684
_refine_ls_shift/esd_max         -0.011
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^)+(0.0496P)^2^+3.4902P] whe'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1939
_refine_ls_wR_factor_obs         0.1657
_reflns_number_observed          7369
_reflns_number_total             11466
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk1091.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
1/[\s^2^(F~o~^2^)+(0.0496P)^2^+3.4902P] whe' 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^(F~o~^2^)+(0.0496P)^2^+3.4902P] whe'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003641