Stable ruthenium nitrosyl porphyrins with axial O-bonded ligands; preparation and redox behavior.
Awasabisah, Dennis; Xu, Nan; Sharmah Gautam, Krishna P.; Powell, Douglas R.; Shaw, Michael J.; Richter-Addo, George B; Dalton transactions (Cambridge, England : 2003) 42 (2013) 8537–8540; doi:10.1039/c3dt33109a

data_7021405
_publ_section_title
;
 Stable ruthenium nitrosyl porphyrins with axial O-bonded ligands;
 preparation and redox behavior.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8537
_journal_page_last               8540
_journal_paper_doi               10.1039/c3dt33109a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C54 H37 F4 N5 O6 Ru, C6 H14'
_chemical_formula_sum            'C60 H51 F4 N5 O6 Ru'
_chemical_formula_weight         1115.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                72.590(2)
_cell_angle_beta                 78.034(2)
_cell_angle_gamma                74.000(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4322(6)
_cell_length_b                   16.2330(11)
_cell_length_c                   18.0081(12)
_cell_measurement_reflns_used    6753
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.27
_cell_volume                     2505.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41662
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.334
_diffrn_reflns_theta_min         1.196
_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_description       block
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.519
_refine_diff_density_min         -1.193
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     842
_refine_ls_number_reflns         12434
_refine_ls_number_restraints     910
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.1260P)^2^+3.2000P]
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1683
_refine_ls_wR_factor_ref         0.1954
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9328
_reflns_number_total             12434
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3dt33109a.txt
_cod_data_source_block           13017
_cod_database_code               7021405
_shelx_estimated_absorpt_t_min   0.867
_shelx_estimated_absorpt_t_max   0.970