Ordered Structures from Crystalline Carbon Disulfide Solvates of the Nano-Tubular FullerenesD5h(1)-C90andD5h-C70
Bowles, Faye L.; Mercado, Brandon Q.; Ghiassi, Kamran B.; Chen, Susanne Y.; Olmstead, Marilyn M.; Yang, Hua; Liu, Ziyang; Balch, Alan L.; Crystal Growth & Design 13 (2013) 4591–; doi:10.1021/cg401138g

data_4508335
_publ_section_title
;
 Ordered Structures from Crystalline Carbon Disulfide Solvates of the
 Nano-Tubular FullerenesD5h(1)-C90andD5h-C70
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4591
_journal_paper_doi               10.1021/cg401138g
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C70, 3(C S2)'
_chemical_formula_sum            'C73 S6'
_chemical_formula_weight         1069.09
_chemical_name_common            'C70 3CS2'
_chemical_name_systematic        'C70 3CS2'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                86.279(3)
_cell_angle_beta                 73.297(2)
_cell_angle_gamma                89.643(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1998(4)
_cell_length_b                   14.2540(6)
_cell_length_c                   14.3062(6)
_cell_measurement_reflns_used    9711
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      71.991
_cell_measurement_theta_min      4.747
_cell_volume                     1987.82(14)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'Apex2 (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_device_type  'Bruker ApexDUO'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23264
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        29.000
_diffrn_reflns_theta_max         72.139
_diffrn_reflns_theta_min         3.232
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.661
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.4407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Shelrick, 2013)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.930
_exptl_crystal_size_mid          0.866
_exptl_crystal_size_min          0.394
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         6886
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0815
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1013P)^2^+15.2163P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2453
_refine_ls_wR_factor_ref         0.2471
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6512
_reflns_number_total             6886
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg401138g_si_002.cif
_cod_data_source_block           fb24
_cod_database_code               4508335
_shelx_estimated_absorpt_t_min   0.132
_shelx_estimated_absorpt_t_max   0.326
_shelxl_version_number           2013-2
_shelx_res_checksum              37348
_shelx_hkl_checksum              56103