Air-Stable Cyclohexasulfur as Cocrystal
Sugimoto, Kunihisa; Uemachi, Hiroshi; Maekawa, Masahiko; Fujiwara, Akihiko; Crystal Growth & Design 13 (2013) 433–; doi:10.1021/cg301526f

data_4507325
_publ_section_title
;
 Air-Stable Cyclohexasulfur as Cocrystal
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              433
_journal_paper_doi               10.1021/cg301526f
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety
'2.0(C14 H10 N S2), 0.04(I3), I2, 1.96(I), 0.96(S6)'
_chemical_formula_sum            'C28 H20 I4.14 N2 S9.72'
_chemical_formula_weight         1221.22
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4109(2)
_cell_length_b                   18.8592(3)
_cell_length_c                   20.2575(4)
_cell_measurement_temperature    20(1)
_cell_volume                     3595.34(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      20(1)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Large cylindrical IP camera'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Si 311'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.35685
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            171266
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    3.188
_exptl_absorpt_correction_T_max  1.2468
_exptl_absorpt_correction_T_min  0.7751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
PROCESS-AUTO (1998). Automatic Data Acquisition and Processing Package
for 2D image data. Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             2310.2
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.595
_refine_diff_density_min         -2.125
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         29313
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0290P)^2^+1.0281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0631
_reflns_number_gt                22896
_reflns_number_total             29313
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg301526f_si_002.cif
_cod_data_source_block           CCDC900470
_cod_database_code               4507325