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_4511936
_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, I2'
_chemical_formula_sum            'C70 I2'
_chemical_formula_weight         1094.50
_chemical_name_common            'C70 . I2'
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90.065(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0613(7)
_cell_length_b                   21.9269(13)
_cell_length_c                   14.0907(9)
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      32.733
_cell_measurement_theta_min      2.341
_cell_volume                     3417.6(4)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'Apex2 (Bruker, 2013)'
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_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 0.999
_diffrn_measurement_device_type  'Bruker Apex Duo'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0233
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_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
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_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            80452
_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         30.527
_diffrn_reflns_theta_min         0.929
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.904
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.6736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick, 2012)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.127
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.148
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_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         10438
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0175
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0164P)^2^+1.6719P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0446
_refine_ls_wR_factor_ref         0.0453
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10007
_reflns_number_total             10438
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg500817w_si_003.cif
_cod_data_source_block           fb25
_cod_depositor_comments
'Adding full bibliography for 4511935--4511938.cif.'
_cod_database_code               4511936
_shelx_estimated_absorpt_t_min   0.668
_shelx_estimated_absorpt_t_max   0.779
_shelxl_version_number           2014-3
_shelx_res_checksum              929
_shelx_hkl_checksum              88368