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_7032316
_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 I N2 O2 P2 Ru, B F4'
_chemical_formula_sum            'C36 H66 B F4 I N2 O2 P2 Ru'
_chemical_formula_weight         935.63
_chemical_name_common            '[RuI(NO)2(PCy3)2]BF4'
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                Ru_I_(NO)2_(PCy3)2_BF4_qo129_gallien
_audit_creation_date
;
'Tue Jul 31 14:57:41 2012'
;
_audit_creation_method           'form98_non/compatible with shelxl97-2'
_audit_update_record
;
11-February-2014
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.645(3)
_cell_length_b                   14.4732(9)
_cell_length_c                   20.678(3)
_cell_measurement_reflns_used    7914
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.3141
_cell_measurement_theta_min      4.1974
_cell_volume                     8872.1(17)
_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
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
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      173(2)
_diffrn_detector_area_resol_mean 15.9809
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
  1 omega  -85.00   27.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2931    0.0000   90.0000 112

  2 omega   52.00   88.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       21.2306  179.0000 -180.0000 36

  3 omega   36.00   83.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       21.2306 -141.0000   91.0000 47

;
_diffrn_measurement_device       'CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Oxford XCalibur'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0086780000
_diffrn_orient_matrix_UB_12      -0.0289340000
_diffrn_orient_matrix_UB_13      0.0121541000
_diffrn_orient_matrix_UB_21      0.0026995000
_diffrn_orient_matrix_UB_22      -0.0174164000
_diffrn_orient_matrix_UB_23      -0.0205925000
_diffrn_orient_matrix_UB_31      0.0481835000
_diffrn_orient_matrix_UB_32      0.0060404000
_diffrn_orient_matrix_UB_33      -0.0010329000
_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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            29769
_diffrn_reflns_theta_full        26.31
_diffrn_reflns_theta_max         26.31
_diffrn_reflns_theta_min         4.20
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_type              'Spellman generator'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87127
_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    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.364
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.152
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.13(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         11453
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0557
_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^)+(0.1002P)^2^+25.2846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1667
_reflns_number_gt                9784
_reflns_number_total             11453
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7031661
_cod_data_source_file            c4dt01506a2.cif
_cod_data_source_block           qo129
_cod_original_sg_symbol_H-M      'P ca21'
_cod_database_code               7032316