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_4510139
_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         'C8 H0 Cu4 I4 S2'
_chemical_formula_sum            'C8 H16 Cu4 I4 S2'
_chemical_formula_weight         938.09
_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_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7527(2)
_cell_length_b                   11.8972(2)
_cell_length_c                   13.3762(2)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.32
_cell_measurement_theta_min      4.97
_cell_volume                     1870.32(5)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17331
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.992
_diffrn_reflns_theta_min         4.975
_exptl_absorpt_coefficient_mu    58.888
_exptl_absorpt_correction_T_max  0.0637
_exptl_absorpt_correction_T_min  0.0027
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.331
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.252
_exptl_crystal_size_min          0.228
_refine_diff_density_max         2.858
_refine_diff_density_min         -1.584
_refine_diff_density_rms         0.371
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.138(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         3228
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0458
_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^)+(0.0793P)^2^+8.8109P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1169
_reflns_Friedel_coverage         0.745
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3193
_reflns_number_total             3228
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg500005p_si_004.cif
_cod_data_source_block           P212121
_cod_database_code               4510139
_shelx_estimated_absorpt_t_min   0.018
_shelx_estimated_absorpt_t_max   0.026
_shelxl_version_number           2013-2
_shelx_res_checksum              1738
_shelx_hkl_checksum              20444