Co-assembled T4-Cu4In16S35 and Cubic Cu12S8 Clusters: A Crystal Precursor for Near-Infrared Absorption Material
Zhao, Xiao-Wei; Qian, Li-Wen; Su, Hu-Chao; Mo, Chong-Jiao; Que, Chen-Jie; Zhu, Qin-Yu; Dai, Jie; Crystal Growth & Design 15 (2015) 5749–; doi:10.1021/acs.cgd.5b00960

data_4516412
_publ_section_title
;
 Co-assembled T4-Cu4In16S35 and Cubic Cu12S8 Clusters: A Crystal Precursor
 for Near-Infrared Absorption Material
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5749
_journal_paper_doi               10.1021/acs.cgd.5b00960
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C64 H296 Cu20 In32 N64 S78'
_chemical_formula_weight         9409.63
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   20.0486(4)
_cell_length_b                   20.0486(4)
_cell_length_c                   71.7730(17)
_cell_measurement_reflns_used    14616
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5
_cell_measurement_theta_min      3.2
_cell_volume                     24983.9(9)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       85
_diffrn_reflns_limit_l_min       -77
_diffrn_reflns_number            37150
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.075
_exptl_absorpt_coefficient_mu    3.932
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication '
_exptl_crystal_colour            'clear light red'
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_description       block
_exptl_crystal_F_000             13548
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         3.841
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         9637
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0751
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0010P)^2^+1600.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1604
_refine_ls_wR_factor_ref         0.1754
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5893
_reflns_number_total             9637
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b00960_si_002.cif
_cod_data_source_block           l
_cod_original_cell_volume        24983.9(12)
_cod_database_code               4516412
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.440
_shelx_estimated_absorpt_t_max   0.507