Long-Range C-H Bond Activation by Rh(III)-Carboxylates.
O'Reilly, Matthew E; Fu, Ross; Nielsen, Robert J.; Sabat, Michal; Goddard, 3rd, William A; Gunnoe, T. Brent; Journal of the American Chemical Society 136 (2014) 14690–14693; doi:10.1021/ja508367m

data_4122789
_publ_section_title
;
 Long-Range C-H Bond Activation by Rh(III)-Carboxylates.
;
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14690
_journal_page_last               14693
_journal_paper_doi               10.1021/ja508367m
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C36 H34 F3 N2 O2 Rh'
_chemical_formula_weight         686.56
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                84.562(4)
_cell_angle_beta                 85.982(3)
_cell_angle_gamma                75.605(3)
_cell_formula_units_Z            2
_cell_length_a                   10.4419(19)
_cell_length_b                   11.239(2)
_cell_length_c                   13.655(3)
_cell_measurement_reflns_used    7289
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      23.14
_cell_measurement_theta_min      3.40
_cell_volume                     1543.4(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16485
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        23.000
_diffrn_reflns_theta_max         23.142
_diffrn_reflns_theta_min         3.395
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.7024
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             704
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_refine_diff_density_max         0.307
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_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         4350
_refine_ls_number_restraints     164
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0138P)^2^+1.1242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0482
_refine_ls_wR_factor_ref         0.0500
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3914
_reflns_number_total             4350
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja508367m_si_002.cif
_cod_data_source_block           C36H34F3N2O2Rh
_cod_depositor_comments
;Adding full bibliography for 4122789.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1543.5(5)
_cod_database_code               4122789
_shelx_estimated_absorpt_t_min   0.816
_shelx_estimated_absorpt_t_max   0.947
_shelxl_version_number           2013-4
_shelx_res_checksum              45997
_shelx_hkl_checksum              52479