Experimental charge density study into C-C σ-interactions in a Binor-S rhodium complex.
Sparkes, Hazel A.; Krämer, Tobias; Brayshaw, Simon K.; Green, Jennifer C.; Weller, Andrew S.; Howard, Judith A. K.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 10708–10718; doi:10.1039/c1dt10303b

data_7016627
_publ_section_title
;
 Experimental charge density study into C-C \s-interactions in a
 Binor-S rhodium complex.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10708
_journal_page_last               10718
_journal_paper_doi               10.1039/c1dt10303b
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C32 H49 P Rh, C12 H34 B11'
_chemical_formula_sum            'C44 H83 B11 P Rh'
_chemical_formula_weight         864.89
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0
_cell_angle_beta                 102.521(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4.00000
_cell_length_a                   15.2225(1)
_cell_length_b                   13.2777(1)
_cell_length_c                   23.5072(1)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      48.88
_cell_measurement_theta_min      2.06
_cell_volume                     4638.27(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       CCD
_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  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            484435
_diffrn_reflns_theta_full        48.88
_diffrn_reflns_theta_max         48.883
_diffrn_reflns_theta_min         1.464
_exptl_absorpt_coefficient_mu    0.434
_exptl_absorpt_correction_T_max  1.006
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.477
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.515
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         33162
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.067
_refine_ls_R_factor_gt           0.027
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.019
_reflns_number_gt                35762
_reflns_number_total             46189
_reflns_threshold_expression     'I >3 \s(I)'
_cod_data_source_file            c1dt10303b.txt
_cod_data_source_block           '[Rh(C14H16)(PCy3)][B11C12H34]'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7016627