Helical Supramolecular Assemblies of {2,4,6-[Cp*Rh(E2-1,2-C2B10H10)(NC5H4CH2S)]3(triazine)} (E = S, Se) Shaped by Cp*-Toluene-Cp* π-Stacking Forces and BH-Pyridine Hydrogen Bonding
Guo-Liang Wang; Yue-Jian Lin; Olivier Blacque; Heinz Berke; Guo-Xin Jin; Inorganic Chemistry 47 (2008) 2940–2942; doi:10.1021/ic800105h

data_4304976
_publ_section_title
;
Helical Supramolecular Assemblies of
{2,4,6-[Cp*Rh(E2-1,2-C2B10H10)(NC5H4CH2S)]3(triazine)} (E = S, Se) Shaped
by Cp*-Toluene-Cp* \p-Stacking Forces and BH-Pyridine Hydrogen
Bonding
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2940
_journal_page_last               2942
_journal_paper_doi               10.1021/ic800105h
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C99 H141 B30 N6 Rh3 S3 Se6'
_chemical_formula_weight         2618.15
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.236(12)
_cell_length_b                   11.679(5)
_cell_length_c                   37.537(16)
_cell_measurement_reflns_used    938
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.130
_cell_measurement_theta_min      2.360
_cell_volume                     11940(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0866
_diffrn_reflns_av_sigmaI/netI    0.1347
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            48650
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.08
_diffrn_standards_decay_%        9.88
_exptl_absorpt_coefficient_mu    2.337
_exptl_absorpt_correction_T_max  0.7999
_exptl_absorpt_correction_T_min  0.6522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5256
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1354
_refine_ls_number_reflns         20296
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0318P)^2^+6.7312P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1278
_reflns_number_gt                13539
_reflns_number_total             20296
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800105h-file002_2.cif
_cod_data_source_block           f70531a
_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_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_cell_volume        11941(9)
_cod_database_code               4304976