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_4511937
_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
'C70,  0.68(I2), C0.16 S0.32,  0.32(S),  0.16(C)'
_chemical_formula_sum            'C70.32 I1.36 S0.64'
_chemical_formula_weight         1038.06
_chemical_name_common            'C70 . 0.68 I2 . 0.32 CS2'
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d'
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   28.316(5)
_cell_length_b                   28.318(5)
_cell_length_c                   34.196(6)
_cell_measurement_reflns_used    9550
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      32.92
_cell_measurement_theta_min      2.35
_cell_volume                     27420(8)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'Apex2 (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            121736
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.574
_diffrn_reflns_theta_min         1.867
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.365
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.6185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2012)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_description       block
_exptl_crystal_F_000             16141
_exptl_crystal_size_max          0.301
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.169
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         12489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0223P)^2^+75.7638P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0685
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11000
_reflns_number_total             12489
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg500817w_si_004.cif
_cod_data_source_block           kbg19
_cod_depositor_comments
'Adding full bibliography for 4511935--4511938.cif.'
_cod_original_cell_volume        27421(8)
_cod_database_code               4511937
_shelx_estimated_absorpt_t_min   0.684
_shelx_estimated_absorpt_t_max   0.802
_shelxl_version_number           2014-3
_shelx_res_checksum              9261
_shelx_hkl_checksum              66676