Synthesis and Structural Characterization of Several Ruthenium Porphyrin Nitrosyl Complexes
Katrina M. Miranda; Xianhui Bu; Ivan Lorković; Peter C. Ford; Inorganic Chemistry 36 (1997) 4838–4848; doi:10.1021/ic970065b

data_4323618
_publ_section_title
;
 Synthesis and Structural Characterization of Several Ruthenium Porphyrin
 Nitrosyl Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4838
_journal_page_last               4848
_journal_paper_doi               10.1021/ic970065b
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C38 H51 N5 O3 Ru'
_chemical_formula_weight         726.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 103.5710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.8474(7)
_cell_length_b                   21.0021(13)
_cell_length_c                   8.3646(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1852.4(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0794
_diffrn_reflns_av_sigmaI/netI    0.1089
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12230
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.465
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_F_000             764
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.033
_refine_ls_goodness_of_fit_obs   1.097
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         4796
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.033
_refine_ls_restrained_S_obs      1.097
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_obs          0.0674
_refine_ls_shift/esd_max         0.005
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0745P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1539
_refine_ls_wR_factor_obs         0.1384
_reflns_number_observed          3527
_reflns_number_total             4796
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970065b_4.cif
_cod_data_source_block           Ru(OEP)(NO)(OH)(C2H5OH)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0745P)^2^+0.0000P] 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^)+(0.0745P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323618