Incorporation of the Similarly Sized Molecules, Diiodine and Carbon Disulfide, into Cocrystals Formed with the Fullerenes, C60or C70
Ghiassi, Kamran B.; Bowles, Faye L.; Chen, Susanne Y.; Olmstead, Marilyn M.; Balch, Alan L.; Crystal Growth & Design 14 (2014) 5131–; doi:10.1021/cg500817w

data_4511935
_publ_section_title
;
 Incorporation of the Similarly Sized Molecules, Diiodine and Carbon
 Disulfide, into Cocrystals Formed with the Fullerenes, C60or C70
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5131
_journal_paper_doi               10.1021/cg500817w
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         '2C60, 2.46(C S2), 0.54(I2)'
_chemical_formula_sum            'C122.46 I1.09 S4.91'
_chemical_formula_weight         1765.98
_chemical_name_common            '2C60 . 2.46CS2/0.54I2'
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8819(4)
_cell_length_b                   24.9614(9)
_cell_length_c                   25.3649(9)
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      61.10
_cell_measurement_theta_min      4.29
_cell_volume                     6256.7(4)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'SMART (Bruker)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2014)'
_computing_structure_solution    'XT (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            61982
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.559
_diffrn_reflns_theta_min         1.801
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2012)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_description       block
_exptl_crystal_F_000             3484
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.575
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.481(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1201
_refine_ls_number_reflns         19127
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0458P)^2^+6.5744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1037
_reflns_Friedel_coverage         0.831
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                18003
_reflns_number_total             19127
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg500817w_si_005.cif
_cod_data_source_block           mn979
_cod_depositor_comments
'Adding full bibliography for 4511935--4511938.cif.'
_cod_database_code               4511935
_shelx_estimated_absorpt_t_min   0.683
_shelx_estimated_absorpt_t_max   0.890
_shelxl_version_number           2014-3
_shelx_res_checksum              91470
_shelx_hkl_checksum              17018