The first unambiguous determination of a nitrosyl-to-nitrite conversion in an iron nitrosyl porphyrin
Cheng, Lin; Khan, Masood A.; Richter-Addo, George B.; Powell, Douglas R.; Chemical Communications  (2000) 2301–; doi:10.1039/b006775j

data_7111106
_publ_section_title
;
 The first unambiguous determination of a nitrosyl-to-nitrite conversion
 in an iron nitrosyl porphyrin
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2301
_journal_paper_doi               10.1039/b006775j
_journal_year                    2000
_chemical_formula_sum            'C74 H74 Fe N11 O6'
_chemical_formula_weight         1269.29
_chemical_name_systematic
; 
 ? 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.707(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.560(2)
_cell_length_b                   19.035(3)
_cell_length_c                   18.543(2)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      13.66
_cell_measurement_theta_min      4.76
_cell_volume                     6550.6(14)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      163(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0768
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5324
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        1.6
_diffrn_standards_interval_count 97
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_T_max  0.2644
_exptl_absorpt_correction_T_min  0.2461
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       prism
_exptl_crystal_F_000             2676
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.065
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.041
_refine_ls_goodness_of_fit_obs   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         5130
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.085
_refine_ls_restrained_S_obs      1.097
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_obs          0.0687
_refine_ls_shift/esd_max         0.010
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0845P)^2^+15.5233P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2019
_refine_ls_wR_factor_obs         0.1638
_reflns_number_observed          3403
_reflns_number_total             5137
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b006775jsup1.cif
_cod_data_source_block           gr934c
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0845P)^2^+15.5233P] 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^)+(0.0845P)^2^+15.5233P] 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        6550.5(17)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7111106