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_7031662
_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
;
'C36 H66 Br O2 N2 P2 Ru,B F4),0.5(H2 O),C2 H6 O'
;
_chemical_formula_sum            'C38 H73 B Br F4 N2 O3.5 P2 Ru'
_chemical_formula_weight         943.71
_chemical_name_common            '[RuBr(NO)2(PCy3)2]BF4_EtOH_0.5(H2O)'
_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                Ru_Br_2NO_2PCy3_BF4_H2O_EtOH_qq031_gallien
_audit_creation_method           'form98_non/compatible with shelxl97-2'
_audit_update_record
;
11-February-2014
;
_cell_angle_alpha                95.262(14)
_cell_angle_beta                 102.251(18)
_cell_angle_gamma                109.874(19)
_cell_formula_units_Z            2
_cell_length_a                   10.152(4)
_cell_length_b                   13.095(5)
_cell_length_c                   18.857(7)
_cell_measurement_reflns_used    134
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.5473
_cell_measurement_theta_min      2.2541
_cell_volume                     2267.0(16)
_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      293(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0861
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            60261
_diffrn_reflns_theta_full        25.80
_diffrn_reflns_theta_max         25.71
_diffrn_reflns_theta_min         2.37
_diffrn_source_current           1
_diffrn_source_power             50
_diffrn_source_type              'Bruker I\mS'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.351
_exptl_absorpt_correction_T_max  0.6463
_exptl_absorpt_correction_T_min  0.5860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             986
_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.088
_refine_diff_density_max         1.274
_refine_diff_density_min         -1.396
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         8641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0656
_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^)+(0.0894P)^2^+9.9866P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.1868
_reflns_number_gt                6360
_reflns_number_total             8641
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01506a2.cif
_cod_data_source_block           qq031
_cod_depositor_comments
'Adding full bibliography for 7031650--7031662.cif.'
_cod_original_cell_volume        2267.0(15)
_cod_original_formula_sum        'C38 H73 B Br F4 N2 O3.50 P2 Ru'
_cod_database_code               7031662