NO-binding in {Ru(NO)2}(8)-type [Ru(NO)2(PR3)2X]BF4 compounds.
Gallien, Anna K. E.; Schaniel, Dominik; Woike, Theo; Klüfers, Peter; Dalton transactions (Cambridge, England : 2003) 43 (2014) 13278–13292; doi:10.1039/c4dt01506a

data_7032312
_publ_section_title
;
 NO-binding in {Ru(NO)2}(8)-type [Ru(NO)2(PR3)2X]BF4 compounds.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13278
_journal_page_last               13292
_journal_paper_doi               10.1039/c4dt01506a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C30 H54 I N2 O2 P2 Ru, B F4'
_chemical_formula_sum            'C30 H54 B F4 I N2 O2 P2 Ru'
_chemical_formula_weight         851.47
_chemical_name_common            '[RuI(NO)2(PCyp3)2]BF4'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_block_code                RuI(NO)2(PCyp3)2_BF4_qq069_gallien
_audit_creation_method           'form98_non/compatible with shelxl97-2'
_audit_update_record
;
29-January-2014
;
_cell_angle_alpha                105.9226(12)
_cell_angle_beta                 90.8080(13)
_cell_angle_gamma                106.6948(13)
_cell_formula_units_Z            2
_cell_length_a                   10.4351(3)
_cell_length_b                   12.4604(4)
_cell_length_c                   14.3846(4)
_cell_measurement_reflns_used    122
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.0675
_cell_measurement_theta_min      2.3030
_cell_volume                     1714.00(9)
_computing_cell_refinement       'APEX2 v2012.4-3 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v3.0.21'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_structure_refinement
;
Sheldrick, G. M. (2008).
<i>Acta Cryst.</i> A<b>64</b>, 112--122.
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'fixed-chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8Quest'
_diffrn_measurement_method       'mix of phi and omega scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0254
_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       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31068
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         2.40
_diffrn_source_current           1
_diffrn_source_power             50
_diffrn_source_type              'Bruker I\mS'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.504
_exptl_absorpt_correction_T_max  0.5629
_exptl_absorpt_correction_T_min  0.5016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.104
_refine_diff_density_max         2.543
_refine_diff_density_min         -3.258
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         7837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0474
_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^)+(0.0443P)^2^+10.1411P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1229
_reflns_number_gt                6560
_reflns_number_total             7837
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7031657
_cod_data_source_file            c4dt01506a2.cif
_cod_data_source_block           qq069
_cod_database_code               7032312