Structure, Dynamics, and Photophysics in the Copper(I) Iodide‒Tetrahydrothiophene System
Henline, Kylie M.; Wang, Charles; Pike, Robert D.; Ahern, John C.; Sousa, Bryer; Patterson, Howard H.; Kerr, Andrew T.; Cahill, Christopher L.; Crystal Growth & Design 14 (2014) 1449–; doi:10.1021/cg500005p

data_4510143
_publ_section_title
;
 Structure, Dynamics, and Photophysics in the Copper(I)
 Iodide--Tetrahydrothiophene System
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1449
_journal_paper_doi               10.1021/cg500005p
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C30 H59 Cu10 I10 N S7'
_chemical_formula_sum            'C30 H59 Cu10 I10 N S7'
_chemical_formula_weight         2562.60
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 97.434(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.9107(4)
_cell_length_b                   12.2273(4)
_cell_length_c                   21.0371(6)
_cell_measurement_reflns_used    8481
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      58.33
_cell_measurement_theta_min      3.74
_cell_volume                     3038.00(17)
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker AXS, 2004)'
_computing_data_reduction        SAINTPLUS
_computing_molecular_graphics    'SHELXLE (Hubschle, 2011)'
_computing_publication_material  'Mercury 3.1 (CCDC, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\w and \y'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31339
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.997
_diffrn_reflns_theta_min         2.118
_exptl_absorpt_coefficient_mu    46.043
_exptl_absorpt_correction_T_max  0.2585
_exptl_absorpt_correction_T_min  0.0225
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.801
_exptl_crystal_description       prism
_exptl_crystal_F_000             2356
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.088
_refine_diff_density_max         1.824
_refine_diff_density_min         -1.748
_refine_diff_density_rms         0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         5556
_refine_ls_number_restraints     314
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0545
_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^)+(0.0627P)^2^+46.5205P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1531
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4543
_reflns_number_total             5556
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg500005p_si_003.cif
_cod_data_source_block           P21onm
_cod_database_code               4510143
_shelxl_version_number           2013-2
_shelx_res_checksum              75203
_shelx_hkl_checksum              47055