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_7050079
_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
'C86 H58 Cl3 N11 O Ru, 2.5(C H Cl3), 0.5(C6 H14)'
_chemical_formula_sum            'C91.5 H67.5 Cl10.5 N11 O Ru'
_chemical_formula_weight         1810.36
_chemical_name_systematic
;
fac-trichloro-cis-bis(5-(4'pyridyl)-10,15,20-trisphenyl-porphyrin)-nitrosyl-
ruthenium(II) chloroform n-hexane solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.28(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.978(4)
_cell_length_b                   14.283(4)
_cell_length_c                   73.283(10)
_cell_measurement_temperature    100(2)
_cell_volume                     17766(7)
_computing_cell_refinement       'Mosflm (Acta Cryst. D50, 760, 1994)'
_computing_data_reduction        'Scala (Acta Cryst. D50, 760, 1994)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.64.04 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.837
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measurement_device_type  'CCD MarResearch'
_diffrn_radiation_monochromator  Si111
_diffrn_radiation_source         'Elettra Synchrotron, Trieste (Italy)'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.0000
_diffrn_reflns_av_R_equivalents  0.1299
_diffrn_reflns_av_sigmaI/netI    0.1033
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       76
_diffrn_reflns_limit_l_min       -77
_diffrn_reflns_number            47057
_diffrn_reflns_theta_full        31.96
_diffrn_reflns_theta_max         31.96
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    1.327
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             7392
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.432
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.210
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         9229
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.215
_refine_ls_R_factor_all          0.1488
_refine_ls_R_factor_gt           0.1130
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2747
_refine_ls_wR_factor_ref         0.3129
_reflns_number_gt                5479
_reflns_number_total             9229
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b418855a.txt
_cod_data_source_block           4
_cod_original_cell_volume        17767(7)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_original_formula_sum        'C91.50 H67.50 Cl10.50 N11 O Ru'
_cod_database_code               7050079