Nitrato(2,3,7,8,12,13,17,18-octaethylporphyrinato)iron(III)
Ellison, M. K.; Shang, M.; Kim, J.; Scheidt, W. R.; Acta Crystallographica Section C 52 (1996) 3040–3043; doi:10.1107/S0108270196010062

data_2005718
_publ_section_title
;
 Nitrato(2,3,7,8,12,13,17,18-octaethylporphyrinato)iron(III)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3040
_journal_page_last               3043
_journal_paper_doi               10.1107/S0108270196010062
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Fe (C36 H44 N4) (N O3)]'
_chemical_formula_moiety         'C36 H44 Fe N5 O3'
_chemical_formula_sum            'C36 H44 Fe N5 O3'
_chemical_formula_weight         650.61
_chemical_name_systematic
;
Nitrato(2,3,7,8,12,13,17,18-octaethylporphyrinato)iron(III)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                72.231(7)
_cell_angle_beta                 72.719(11)
_cell_angle_gamma                82.798(7)
_cell_formula_units_Z            2
_cell_length_a                   10.4304(3)
_cell_length_b                   10.8912(9)
_cell_length_c                   15.8159(15)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.5
_cell_measurement_theta_min      -20.5
_cell_volume                     1632.5(2)
_computing_cell_refinement       MADNES
_computing_data_collection       'MADNES (Pflugrath & Messerschmitt, 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, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius FAST area-detector'
_diffrn_measurement_method       'Ellipsoid-mask fitting'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15949
_diffrn_reflns_reduction_process 'MADNES (Pflugrath & Messerschmitt, 1987)'
_diffrn_reflns_theta_max         29.86
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        'no measurable crystal decay'
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             690
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.027
_refine_ls_goodness_of_fit_obs   1.071
_refine_ls_hydrogen_treatment
;Idealized with riding model, aromatic C-H = 0.93\%A,
aliphatic C-H = 0.96-0.97 \%A
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         7949
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.027
_refine_ls_restrained_S_obs      1.070
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_obs          0.060
_refine_ls_shift/esd_max         0.010
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0580P)^2^+1.3666P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1548
_refine_ls_wR_factor_obs         0.134
_reflns_number_observed          5554
_reflns_number_total             7949
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            bk1259.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 (8
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 (14 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 '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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
1/[\s^2^(Fo^2^)+(0.0580P)^2^+1.3666P] 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^)+(0.0580P)^2^+1.3666P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2005718