Pyridylporphyrins peripherally coordinated to ruthenium-nitrosyls, including the water-soluble Na4[Zn·4′TPyP{RuCl4(NO)}4]: synthesis and structural characterization
Gianferrara, Teresa; Serli, Barbara; Zangrando, Ennio; Iengo, Elisabetta; Alessio, Enzo; New Journal of Chemistry 29 (2005) 895–; doi:10.1039/b418855a

data_7050078
_publ_section_title
;
 Pyridylporphyrins peripherally coordinated to ruthenium-nitrosyls,
 including the water-soluble Na4[Zn&#x00B7;4&#x2032;TPyP{RuCl4(NO)}4]:
 synthesis and structural characterization
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              895
_journal_paper_doi               10.1039/b418855a
_journal_volume                  29
_journal_year                    2005
_chemical_formula_moiety         'C43 H29 Cl4 N6 O Ru, C16 H36 N, 2(C H Cl3)'
_chemical_formula_sum            'C61 H67 Cl10 N7 O Ru'
_chemical_formula_weight         1369.79
_chemical_name_systematic
;
cis-nitrosyl-(5-(4'pyridyl)-10,15,20-trisphenyl-porphyrin)-
tetrachloro-ruthenate(III) tetrabutylamonium dichloroform solvate
;
_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                96.46(2)
_cell_angle_beta                 96.06(3)
_cell_angle_gamma                106.02(2)
_cell_formula_units_Z            2
_cell_length_a                   10.833(3)
_cell_length_b                   13.688(4)
_cell_length_c                   22.584(4)
_cell_measurement_temperature    150(2)
_cell_volume                     3165.4(15)
_computing_cell_refinement       'Mosflm (Acta Cryst. D50, 760, 1994)'
_computing_data_collection       'Nonius Xpress'
_computing_data_reduction        'Scala (Acta Cryst. D50, 760, 1994)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.64.05 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'image plate dip1030'
_diffrn_measurement_method       'laser scanner'
_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  0.0831
_diffrn_reflns_av_sigmaI/netI    0.0987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18125
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  0.9890
_exptl_absorpt_correction_T_min  0.7610
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         11615
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0871P)^2^+2.8311P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.2005
_reflns_number_gt                7410
_reflns_number_total             11615
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b418855a.txt
_cod_data_source_block           1
_cod_original_cell_volume        3165.4(14)
_cod_database_code               7050078