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_7031655
_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 Br N2 O2 P2 Ru, B F4'
_chemical_formula_sum            'C30 H54 B Br F4 N2 O2 P2 Ru'
_chemical_formula_weight         804.47
_chemical_name_common            '[RuBr(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                Ru_Br_(NO)2_(PCyp3)2_BF4qo145_gallien
_audit_creation_date
;
'Wed Dec 12 15:38:41 2012'
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_audit_creation_method           'form98_non/compatible with shelxl97-2'
_audit_update_record
;
13-May-2013
;
_cell_angle_alpha                104.889(6)
_cell_angle_beta                 91.394(5)
_cell_angle_gamma                108.105(6)
_cell_formula_units_Z            2
_cell_length_a                   10.8145(7)
_cell_length_b                   12.3066(9)
_cell_length_c                   13.8538(9)
_cell_measurement_reflns_used    2586
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      25.2946
_cell_measurement_theta_min      4.3046
_cell_volume                     1682.7(2)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_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      113(2)
_diffrn_detector_area_resol_mean 15.9809
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_details
;
  1 omega  -13.00   90.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       19.2692   77.0000 -150.0000 103

  2 omega  -11.00   92.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       19.2692   77.0000   90.0000 103

  3 omega  -12.00   61.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       19.2692   77.0000  -30.0000 73

;
_diffrn_measurement_device       'CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Oxford XCalibur'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0073242000
_diffrn_orient_matrix_UB_12      0.0091429000
_diffrn_orient_matrix_UB_13      0.0527879000
_diffrn_orient_matrix_UB_21      -0.0132418000
_diffrn_orient_matrix_UB_22      0.0543194000
_diffrn_orient_matrix_UB_23      0.0072798000
_diffrn_orient_matrix_UB_31      -0.0677837000
_diffrn_orient_matrix_UB_32      -0.0308493000
_diffrn_orient_matrix_UB_33      -0.0019142000
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7909
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         4.31
_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    1.801
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.108
_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     388
_refine_ls_number_reflns         5780
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0135P)^2^+0.2175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0816
_reflns_number_gt                4679
_reflns_number_total             5780
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01506a2.cif
_cod_data_source_block           qo145
_cod_depositor_comments
'Adding full bibliography for 7031650--7031662.cif.'
_cod_database_code               7031655