Unexpected Nitrosyl-Group Bending in Six-Coordinate {M(NO)}6σ-Bonded Aryl(iron) and -(ruthenium) Porphyrins
George B. Richter-Addo; Ralph A. Wheeler; Christopher Adam Hixson; Li Chen; Masood A. Khan; Mary K. Ellison; Charles E. Schulz; W. Robert Scheidt; Journal of the American Chemical Society 123 (2001) 6314–6326; doi:10.1021/ja010276m

data_4115598
_publ_section_title
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 Unexpected Nitrosyl-Group Bending in Six-Coordinate {M(NO)}6\s-Bonded
 Aryl(iron) and -(ruthenium) Porphyrins
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6314
_journal_page_last               6326
_journal_paper_doi               10.1021/ja010276m
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C42 H48 F N5 O Ru'
_chemical_formula_weight         758.92
_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
_cell_angle_alpha                96.051(11)
_cell_angle_beta                 97.080(10)
_cell_angle_gamma                99.464(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5223(11)
_cell_length_b                   10.8549(14)
_cell_length_c                   15.793(2)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      15.53
_cell_measurement_theta_min      2.64
_cell_volume                     1751.1(4)
_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      173(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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6524
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_T_max  0.9422
_exptl_absorpt_correction_T_min  0.8253
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       Plate
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.053
_refine_ls_goodness_of_fit_obs   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         6129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.284
_refine_ls_restrained_S_obs      1.072
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_obs          0.0394
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0240P)^2^+2.5487P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1158
_refine_ls_wR_factor_obs         0.0878
_reflns_number_observed          5127
_reflns_number_total             6134
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja010276m_2.cif
_cod_data_source_block           sd:ruoepnoc6h4fLT
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0240P)^2^+2.5487P] 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^)+(0.0240P)^2^+2.5487P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4115598