Structure of Metallathiacycles: Planar vs Nonplanar Geometries. A Theoretical and Experimental Investigation
Blonski, Christine; Myers, Andrew W.; Palmer, Michael; Harris, Suzanne; Jones, William D.; Organometallics 16 (1997) 3819–; doi:10.1021/om970416u

data_4078379
_publ_section_title
;
 Structure of Metallathiacycles:&#x00A0; Planar vs Nonplanar Geometries. A
 Theoretical and Experimental Investigation
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              3819
_journal_paper_doi               10.1021/om970416u
_journal_volume                  16
_journal_year                    1997
_chemical_formula_sum            'C25 H32 P Rh S'
_chemical_formula_weight         498.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7151(2)
_cell_length_b                   14.36320(10)
_cell_length_c                   16.5451(3)
_cell_measurement_temperature    223(2)
_cell_volume                     2308.70(7)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device       'Siemens SMART'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13542
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.908
_exptl_absorpt_correction_T_max  0.7900
_exptl_absorpt_correction_T_min  0.6842
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       prism
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          .26
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .12
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_coef       0.00145(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.099
_refine_ls_goodness_of_fit_obs   1.115
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5183
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.098
_refine_ls_restrained_S_obs      1.115
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_obs          0.0417
_refine_ls_shift/esd_max         2.620
_refine_ls_shift/esd_mean        0.043
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0193P)^2^+2.2507P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0768
_refine_ls_wR_factor_obs         0.0693
_reflns_number_observed          4140
_reflns_number_total             5183
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om970416u.cif
_cod_data_source_block           Rhdibenzothiophene
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0193P)^2^+2.2507P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0193P)^2^+2.2507P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pca2(1)
_cod_database_code               4078379