Double C(sp3) dehydrogenation as a route to coordinated Arduengo carbenes: experiment and computation on comparative ?-acidityElectronic supplementary information (ESI) available: crystallographic data. See http://www.rsc.org/suppdata/nj/b3/b305249d/
Ho, Victoria M.; Watson, Lori A.; Huffman, John C.; Caulton, Kenneth G.; New Journal of Chemistry 27 (2003) 1446–; doi:10.1039/b305249d

data_7050626
_publ_section_title
;
 Double C(sp3) dehydrogenation as a route to coordinated Arduengo
 carbenes: experiment and computation on comparative
 ?-acidityElectronic supplementary information (ESI) available:
 crystallographic data. See http://www.rsc.org/suppdata/nj/b3/b305249d/
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1446
_journal_paper_doi               10.1039/b305249d
_journal_volume                  27
_journal_year                    2003
_chemical_formula_moiety         'C23 H51 Cl N2 P2 Ru, 2(C6 H6)'
_chemical_formula_sum            'C35 H63 Cl N2 P2 Ru'
_chemical_formula_weight         710.369
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.2 BETA  output'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.8912(6)
_cell_length_b                   19.2995(6)
_cell_length_c                   20.7963(7)
_cell_measurement_reflns_used    9499
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.24
_cell_volume                     7582.1(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'XTEL, local package'
_computing_publication_material  'XTEL, local package'
_computing_structure_refinement  'XTEL, local package'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  .096
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            87434
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        -0.01
_diffrn_standards_number         9500
_exptl_absorpt_coefficient_mu    0.5929
_exptl_absorpt_correction_T_max  .819
_exptl_absorpt_correction_T_min  .910
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   'SADABS 2.03 (Sheldrick, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .05
_refine_diff_density_max         .556
_refine_diff_density_min         -.464
_refine_ls_extinction_coef       -0.241E-7
_refine_ls_extinction_expression
;
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   0.6433
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         4543
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.0903
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w^-1^ = \s^2^(F)+(.07F)^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0286
_reflns_number_gt                4543
_reflns_number_total             8717
_reflns_threshold_expression     'Fo^2^ > 2.33\s(Fo^2^)'
_cod_data_source_file            b305249d.txt
_cod_data_source_block           msc01087
_cod_database_code               7050626