Bond catastrophes in rhodium complexes: experimental charge-density studies of [Rh(C~7~H~8~)(P^<i>t^</i>Bu~3~)Cl] and [Rh(C~7~H~8~)(PCy~3~)Cl]
Sparkes, Hazel A.; Chaplin, Adrian B.; Weller, Andrew S.; Howard, Judith A. K.; Acta Crystallographica Section B 66 (2010) 503–514; doi:10.1107/S0108768110031496

data_2017783
_publ_section_title
;
 Bond catastrophes in rhodium complexes: experimental charge-density
 studies of [Rh(C~7~H~8~)(P^<i>t^</i>Bu~3~)Cl] and
 [Rh(C~7~H~8~)(PCy~3~)Cl]
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              503
_journal_page_last               514
_journal_paper_doi               10.1107/S0108768110031496
_journal_volume                  66
_journal_year                    2010
_chemical_formula_moiety         'C19 H35 Cl P Rh'
_chemical_formula_sum            'C19 H35 Cl P Rh'
_chemical_formula_weight         432.80
_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                 103.5630(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.43502(5)
_cell_length_b                   13.97075(6)
_cell_length_c                   16.67516(7)
_cell_measurement_reflns_used    123970
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.4412
_cell_measurement_theta_min      2.8741
_cell_volume                     1910.260(17)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.5 (release 18-04-2008 CrysAlis171 .NET)
(compiled Apr 18 2008,18:17:43)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.5 (release 18-04-2008 CrysAlis171 .NET)
(compiled Apr 18 2008,18:17:43)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.5 (release 18-04-2008 CrysAlis171 .NET)
(compiled Apr 18 2008,18:17:43)
;
_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_detector_area_resol_mean 16.1511
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            198001
_diffrn_reflns_theta_full        48.880
_diffrn_reflns_theta_max         48.883
_diffrn_reflns_theta_min         2.880
_exptl_absorpt_coefficient_mu    1.114
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
Analytical numeric absorption correction using a multifaceted crystal
   model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.401
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.298
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         16456
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.019
_refine_ls_R_factor_gt           0.012
_refine_ls_R_Fsqd_factor         0.016
_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         0.011
_reflns_number_gt                17131
_reflns_number_total             19057
_reflns_threshold_expression     'I >3 \s(I)'
_cod_data_source_file            so5039.cif
_cod_data_source_block           RhC7H8PtBu3Cl
_cod_depositor_comments
;
 Added _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-04-09
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2017783
_cod_database_fobs_code          2017783