Carbene transposition involving double dehydrogenation of an sp3 carbon
Coalter III, Joseph N.; Huffman, John C.; Caulton, Kenneth G.; Chemical Communications  (2001) 1158–; doi:10.1039/b102422c

data_7114682
_publ_section_title
;
 Carbene transposition involving double dehydrogenation of an sp3 carbon
;
_journal_issue                   13
_journal_name_full               'Chemical Communications'
_journal_page_first              1158
_journal_paper_doi               10.1039/b102422c
_journal_year                    2001
_chemical_formula_sum            'C47 H80 Cl O P2 Ru'
_chemical_formula_weight         859.622
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.2 BETA  output'
_cell_angle_alpha                73.590(4)
_cell_angle_beta                 69.803(4)
_cell_angle_gamma                78.316(4)
_cell_formula_units_Z            2
_cell_length_a                   12.5352(16)
_cell_length_b                   13.7485(18)
_cell_length_c                   14.456(2)
_cell_measurement_reflns_used    881
_cell_measurement_temperature    112(2)
_cell_measurement_theta_max      24.72
_cell_measurement_theta_min      2.66
_cell_volume                     2227.6(5)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999), XTEL (local package)'
_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      112(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_details
'   0.30 degree frames measured for  30.14 seconds each'
_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  6249
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3
_diffrn_reflns_theta_full        30.1176
_diffrn_reflns_theta_max         30.1176
_diffrn_reflns_theta_min         1.94144
_diffrn_standards_decay_%        0.
_diffrn_standards_interval_time  1064
_diffrn_standards_number         882
_exptl_absorpt_coefficient_mu    0.5174
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.874033
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   ' SADABS'
_exptl_crystal_colour            brown/green
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             922
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .06
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.2082
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         6249
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.0109
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.07F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0648
_reflns_number_gt                6249
_reflns_number_total             13065
_reflns_threshold_expression     'Fo^2^> 2.33\s(Fo^2^)'
_cod_data_source_file            b102422c.txt
_cod_data_source_block           MSC00123
_cod_original_formula_sum        'C47 H80 Cl1 O1 P2 Ru1'
_cod_database_code               7114682