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_4508336
_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         '2(C70), 3(C S2)'
_chemical_formula_sum            'C143 S6'
_chemical_formula_weight         1909.79
_chemical_name_common            '2C70, 3CS2 solvate'
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 106.076(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.2587(11)
_cell_length_b                   19.5039(11)
_cell_length_c                   19.8293(11)
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      39.616
_cell_measurement_theta_min      2.37
_cell_volume                     7157.0(7)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'Apex2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_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 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            81796
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         30.210
_diffrn_reflns_theta_min         1.200
_diffrn_source                   'Advanced Light Source, Beamline 11.3.1'
_exptl_absorpt_coefficient_mu    0.335
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             3816
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.938
_refine_diff_density_min         -1.322
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1342
_refine_ls_number_reflns         16375
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.1055
_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^)+(0.0643P)^2^+51.9038P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2577
_refine_ls_wR_factor_ref         0.2604
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15022
_reflns_number_total             16375
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg401138g_si_003.cif
_cod_data_source_block           s2
_cod_database_code               4508336
_shelx_estimated_absorpt_t_min   0.891
_shelx_estimated_absorpt_t_max   0.964
_shelxl_version_number           2013-2
_shelx_res_checksum              65773
_shelx_hkl_checksum              21697