σ-Donor/Acceptor-Confused Ligands: The Case of a Chlorostibine
Iou-Sheng Ke; François P. Gabbaï; Inorganic Chemistry 52 (2013) 7145–7151; doi:10.1021/ic400736b

data_4335226
_publ_section_title
;
 \s-Donor/Acceptor-Confused Ligands: The Case of a Chlorostibine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7145
_journal_page_last               7151
_journal_paper_doi               10.1021/ic400736b
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C36 H41 Au Cl5 O2 P2 Sb'
_chemical_formula_sum            'C36 H41 Au Cl5 O2 P2 Sb'
_chemical_formula_weight         1063.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   36.851(3)
_cell_length_b                   36.851(3)
_cell_length_c                   15.665(3)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.04
_cell_measurement_theta_min      2.21
_cell_volume                     18423(4)
_computing_cell_refinement       'Bruker APEX-II'
_computing_data_collection       'Bruker APEX-II'
_computing_data_reduction        'Bruker APEX-II'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKE APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0660
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            75780
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    4.674
_exptl_absorpt_correction_T_max  0.4550
_exptl_absorpt_correction_T_min  0.2503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADBAS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_description       Block
_exptl_crystal_F_000             9324
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.281
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         10220
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.069
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+152.7793P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0905
_reflns_number_gt                8327
_reflns_number_total             10220
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400736b_si_002_4.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constra' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4335226