Assembly of photoluminescent [CunIn] (n = 4, 6 and 8) clusters by clickable hybrid [N,S] ligands
Bai, Shi-Qiang; Jiang, Lu; Tan, Ai Lin; Yeo, Sing Chen; Young, David James; Andy Hor, T. S.; Inorganic Chemistry Frontiers 2 (2015) 1011–; doi:10.1039/C5QI00030K

data_4348902
_publ_section_title
;
 Assembly of photoluminescent [CunIn] (n = 4, 6 and 8) clusters by
 clickable hybrid [N,S] ligands
;
_journal_issue                   11
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1011
_journal_paper_doi               10.1039/C5QI00030K
_journal_volume                  2
_journal_year                    2015
_chemical_formula_sum            'C42 H50 Cu8 I8 N10 S2'
_chemical_formula_weight         2282.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2014-12-12 deposited with the CCDC.
2015-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                103.4770(10)
_cell_angle_beta                 95.743(2)
_cell_angle_gamma                96.4960(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3044(6)
_cell_length_b                   12.4409(8)
_cell_length_c                   26.2206(16)
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.57
_cell_volume                     2907.4(3)
_computing_cell_refinement       'Bruker DUO'
_computing_data_collection       'Bruker DUO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'APEX DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            89730
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.410
_diffrn_reflns_theta_min         0.805
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    7.227
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         8.297
_refine_diff_density_min         -2.182
_refine_diff_density_rms         0.347
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         11909
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0881P)^2^+48.3682P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1530
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10285
_reflns_number_total             11909
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5qi00030k1.cif
_cod_data_source_block           3
_cod_database_code               4348902
_shelx_estimated_absorpt_t_min   0.410
_shelx_estimated_absorpt_t_max   0.714
_shelxl_version_number           2014-3
_shelx_res_checksum              72721
_shelx_hkl_checksum              20063