Cleavage of H-C(sp^2^) and C(sp^2^)-X Bonds (X = Alkyl, Aryl, OR, NR~2~): Facile Decarbonylation, Isonitrile Abstraction, or Dehydrogenation of Aldehydes, Esters, Amides, Amines, and Imines by [RuHCl(P^i^Pr~3~)~2~]~2~
Coalter, Joseph N.; Huffman, John C.; Caulton, Kenneth G.; Organometallics 19 (2000) 3569–3578; doi:10.1021/om000390y

data_5000288
_publ_section_title
;
 Cleavage of H-C(sp^2^) and C(sp^2^)-X Bonds (X = Alkyl, Aryl, OR, NR~2~):
 Facile Decarbonylation, Isonitrile Abstraction, or Dehydrogenation of
 Aldehydes, Esters, Amides, Amines, and Imines by [RuHCl(P^i^Pr~3~)~2~]~2~
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              3569
_journal_page_last               3578
_journal_paper_doi               10.1021/om000390y
_journal_volume                  19
_journal_year                    2000
_chemical_formula_sum            'C21 H50 Cl N O P2 Ru'
_chemical_formula_weight         531.104
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_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            4
_cell_length_a                   21.4725(8)
_cell_length_b                   8.8163(4)
_cell_length_c                   14.0146(6)
_cell_measurement_reflns_used    7284
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      29.96
_cell_measurement_theta_min      2.50
_cell_volume                     2653.08(19)
_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      115(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   5.15 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  0.052
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29332
_diffrn_reflns_theta_full        30.0186
_diffrn_reflns_theta_max         30.0186
_diffrn_reflns_theta_min         2.49734
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  260
_diffrn_standards_number         7285
_exptl_absorpt_coefficient_mu    0.8239
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.918463
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.33
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          .28
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .10
_refine_diff_density_max         1
_refine_diff_density_min         -0.45
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       0.000000014(10)
_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   0.6094
_refine_ls_hydrogen_treatment    ?
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3204
_refine_ls_R_factor_gt           0.0193
_refine_ls_shift/su_max          0.2603
_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         0.0225
_reflns_number_gt                3204
_reflns_number_total             3971
_reflns_threshold_expression     'Fo^2^> 3.00\s(Fo^2^)'
_cod_data_source_file            00008.cif
_cod_data_source_block           MSC00008
_cod_original_formula_sum        'C21 H50 Cl1 N1 O1 P2 Ru1'
_cod_database_code               5000288