Chloridonitrosyl[<i>meso</i>-5,10,15,20-tetrakis(<i>p</i>-tolyl)porphyrinato-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']osmium(II) tetrahydrofuran tetrasolvate
Chen, Li; Xu, Nan; Powell, Douglas R.; Richter-Addo, George B.; Acta Crystallographica Section E 67 (2011) m224–; doi:10.1107/S1600536811001401

data_2229315
_publ_section_title
;
 Chloridonitrosyl[<i>meso</i>-5,10,15,20-tetrakis(<i>p</i>-tolyl)porphyrinato-\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']osmium(II)
 tetrahydrofuran tetrasolvate
;
_journal_coeditor_code           NG5100
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m224
_journal_paper_doi               10.1107/S1600536811001401
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Os Cl (N O) (C48 H36 N4)], 4C4 H8 O'
_chemical_formula_moiety         'C48 H36 Cl N5 O Os, 4(C4 H8 O)'
_chemical_formula_sum            'C64 H68 Cl N5 O5 Os'
_chemical_formula_weight         1212.88
_chemical_name_systematic
;
Chloridonitrosyl[<i>meso</i>-5,10,15,20-tetrakis(<i>p</i>-tolyl)porphyrinato-
\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')osmium(II)
tetrahydrofuran tetrasolvate
;
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.905(2)
_cell_length_b                   16.905
_cell_length_c                   9.6220(19)
_cell_measurement_reflns_used    41
_cell_measurement_temperature    188(2)
_cell_measurement_theta_max      12.348
_cell_measurement_theta_min      6.872
_cell_volume                     2749.8(6)
_computing_cell_refinement       'XSCANS (Siemens, 1994)'
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      188(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w
_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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8309
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.52
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        6.7
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.423
_exptl_absorpt_correction_T_max  0.3655
_exptl_absorpt_correction_T_min  0.3150
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.52
_refine_diff_density_max         0.594
_refine_diff_density_min         -1.461
_refine_ls_extinction_coef       0.00138(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2859
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0215
_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^)+(0.0400P)^2^+0.9500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0580
_reflns_number_gt                2749
_reflns_number_total             2859
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng5100.cif
_cod_data_source_block           I
_cod_original_cell_volume        2749.8(8)
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               2229315
_cod_database_fobs_code          2229315