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_7031654
_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         'C38 H34 Cl N2 O2 P2 Ru, B F4'
_chemical_formula_sum            'C38 H34 B Cl F4 N2 O2 P2 Ru'
_chemical_formula_weight         835.94
_chemical_name_common            '[RuCl(NO)2(PPh2Bn)2]BF4'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                Ru_Cl_(NO)2_PPh2Bn_BF4_qo093_gallien
_audit_creation_date
;
'Wed Jun 13 10:19:33 2012'
;
_audit_creation_method           'form98_non/compatible with shelxl97-2'
_audit_update_record
;
22-Nov-2012
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.274(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9469(4)
_cell_length_b                   20.7987(6)
_cell_length_c                   13.6465(4)
_cell_measurement_reflns_used    7862
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      28.7442
_cell_measurement_theta_min      4.1827
_cell_volume                     3673.80(19)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_structure_refinement
'SHELXL-97 (G. M. Sheldrick. University of G\"ottingen, 97-2 version)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 15.9809
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_details
;
  1 omega  -11.00   93.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.2306   77.0000  -90.0000 104

  2 omega  -12.00   94.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.2306   77.0000  150.0000 106

  3 omega  -12.00   93.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.2306   77.0000   30.0000 105

;
_diffrn_measurement_device       'CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Oxford XCalibur'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0206851000
_diffrn_orient_matrix_UB_12      -0.0240146000
_diffrn_orient_matrix_UB_13      0.0308378000
_diffrn_orient_matrix_UB_21      -0.0370259000
_diffrn_orient_matrix_UB_22      0.0223261000
_diffrn_orient_matrix_UB_23      0.0169189000
_diffrn_orient_matrix_UB_31      -0.0346618000
_diffrn_orient_matrix_UB_32      -0.0094587000
_diffrn_orient_matrix_UB_33      -0.0382665000
_diffrn_radiation_collimation    '0.5 mm collimator'
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21238
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         28.74
_diffrn_reflns_theta_min         4.18
_diffrn_source_current           40_mA
_diffrn_source_power             2.00_kW
_diffrn_source_type              'Spellman generator'
_diffrn_source_voltage           50_kV
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.612
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         8425
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0384
_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^)+(0.0409P)^2^+3.1574P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.1009
_reflns_number_gt                6900
_reflns_number_total             8425
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01506a2.cif
_cod_data_source_block           qo093
_cod_depositor_comments
'Adding full bibliography for 7031650--7031662.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7031654