Synthesis and Reactivity of the Hydrido- and Alkylrhenium Methylidene Complexes Cp*(PMe3)2(R)ReCH2 (R = H, CH3)
Jennifer R. Krumper; Richard L. Martin; P. Jeffrey Hay; Cathleen M. Yung; John Veltheer; Robert G. Bergman; Journal of the American Chemical Society 126 (2004) 14804–14815; doi:10.1021/ja0468877

data_4113169
_publ_section_title
;
 Synthesis and Reactivity of the Hydrido- and Alkylrhenium Methylidene
 Complexes Cp*(PMe3)2(R)ReCH2 (R = H, CH3)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14804
_journal_page_last               14815
_journal_paper_doi               10.1021/ja0468877
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C50 H50 B F24 P2 Re'
_chemical_formula_weight         1365.87
_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'
_audit_creation_date             'Mon May 17 15:21:23 2004'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                102.179(1)
_cell_angle_beta                 93.149(1)
_cell_angle_gamma                96.009(1)
_cell_formula_units_Z            2
_cell_length_a                   12.2338(3)
_cell_length_b                   12.9077(3)
_cell_length_c                   18.1496(4)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    170.2
_cell_measurement_theta_max      23.0
_cell_measurement_theta_min      1.5
_cell_volume                     2777.35(11)
_computing_cell_refinement       'Bruker-AXS SAINT v6.40'
_computing_data_collection       'Bruker-AXS SMART v5.054'
_computing_data_reduction        'Bruker-AXS SAINT v6.40'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
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_diffrn_standards_decay_%        0
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_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.294
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_description       blocks
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_refine_diff_density_max         1.52
_refine_diff_density_min         -0.78
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.929
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     731
_refine_ls_number_reflns         8002
_refine_ls_R_factor_gt           0.0000
_refine_ls_shift/su_max          0.0060
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0470
_reflns_number_gt                0
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja0468877si20040607_025753.cif
_cod_data_source_block           Jen's_Re_Me_CH2_with_all_d
_cod_original_cell_volume        2777.4(1)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C50 H50 B F24 P2 Re '
_cod_database_code               4113169