Synthesis and structure of rhodium(i) silyl carbonyl complexes: photochemical C-F and C-H bond activation of fluorinated aromatic compounds.
Zámostná, Lada; Sander, Stefan; Braun, Thomas; Laubenstein, Reik; Braun, Beatrice; Herrmann, Roy; Kläring, Paul; Dalton transactions (Cambridge, England : 2003) 44 (2015) 9450–9469; doi:10.1039/c5dt00819k

data_7034878
_publ_section_title
;
 Synthesis and structure of rhodium(i) silyl carbonyl complexes:
 photochemical C-F and C-H bond activation of fluorinated aromatic
 compounds.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9450
_journal_page_last               9469
_journal_paper_doi               10.1039/c5dt00819k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C30 H68 I2 P4 Rh2, C7 H8'
_chemical_formula_sum            'C37 H76 I2 P4 Rh2'
_chemical_formula_weight         1104.48
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-17 deposited with the CCDC.
2015-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.97(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.103(4)
_cell_length_b                   36.290(10)
_cell_length_c                   12.187(6)
_cell_measurement_reflns_used    43167
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.76
_cell_measurement_theta_min      2.03
_cell_volume                     4444(3)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10417
_diffrn_reflns_theta_full        27.75
_diffrn_reflns_theta_max         27.75
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    2.300
_exptl_absorpt_correction_T_max  0.7283
_exptl_absorpt_correction_T_min  0.4283
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-RED'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.881
_refine_diff_density_min         -1.347
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.796
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         10417
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.801
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0821P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1125
_reflns_number_gt                7225
_reflns_number_total             10417
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00819k2.cif
_cod_data_source_block           complex6_RH_lz64
_cod_depositor_comments
'Adding full bibliography for 7034874--7034883.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7034878