Iron Nitrosyl "Natural" Porphyrinates: Does the Porphyrin Matter?
Wyllie, Graeme R. A.; Silvernail, Nathan J.; Oliver, Allen G.; Schulz, Charles E.; Scheidt, W. Robert; Inorganic chemistry 53 (2014) 3763–; doi:10.1021/ic500086k

data_4337897
_publ_section_title
;
 Iron Nitrosyl &quot;Natural&quot; Porphyrinates: Does the Porphyrin
 Matter?
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3763
_journal_paper_doi               10.1021/ic500086k
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C36 H36 Fe N5 O5, 0.9(C H Cl3) '
_chemical_formula_sum            'C36.91 H36.88 Cl2.68 Fe N5 O5'
_chemical_formula_weight         781.14
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.428(3)
_cell_angle_beta                 97.149(3)
_cell_angle_gamma                94.792(3)
_cell_formula_units_Z            2
_cell_length_a                   10.6098(6)
_cell_length_b                   11.0454(6)
_cell_length_c                   15.5814(9)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.29
_cell_measurement_theta_min      2.52
_cell_volume                     1764.84(17)
_computing_cell_refinement       'Bruker SAINT v7.34'
_computing_data_collection       'Bruker APEX-II v2.1-4'
_computing_data_reduction        'Bruker SAINT v7.34'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Kappa X8-APEX-II'
_diffrn_measurement_method       'combination of \w and \f-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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            43099
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 2005'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             810
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         6153
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0828
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1011P)^2^+6.6603P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2145
_refine_ls_wR_factor_ref         0.2384
_reflns_number_gt                4941
_reflns_number_total             6153
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500086k_si_002.cif
_cod_data_source_block           ns58a
_cod_depositor_comments          'Adding full bibliography for 4337897.cif.'
_cod_database_code               4337897