Mechanistic Investigations of the Rhodium Catalyzed Propargylic CH Activation.
Gellrich, Urs; Meißner, Antje; Steffani, Alberto; Kähny, Matthias; Drexler, Hans-Joachim; Heller, Detlef; Plattner, Dietmar A.; Breit, Bernhard; Journal of the American Chemical Society 136 (2014) 1097–1104; doi:10.1021/ja411204d

data_4120536
_publ_section_title
;
 Mechanistic Investigations of the Rhodium Catalyzed Propargylic CH
 Activation.
;
_journal_issue                   3
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1097
_journal_page_last               1104
_journal_paper_doi               10.1021/ja411204d
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C51 H48 Cl O3 P2 Rh'
_chemical_formula_weight         909.19
_chemical_name_systematic
; 
 ? 
;
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.295(2)
_cell_angle_beta                 89.308(2)
_cell_angle_gamma                78.559(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0932(5)
_cell_length_b                   11.1066(5)
_cell_length_c                   23.2950(11)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.15
_cell_volume                     2799.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            79814
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       part
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
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_platon_squeeze_details
;
;
_refine_diff_density_max         0.775
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_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0491P)^2^+0.9785P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0964
_reflns_number_gt                7945
_reflns_number_total             9921
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja411204d_si_002.cif
_cod_data_source_block           sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4120536