Cation-Induced Strategy toward an Hourglass-Shaped Cu6I7‒ Cluster and Its Color-Tunable Luminescence
Yu, Muxin; Chen, Lian; Jiang, Feilong; Zhou, Kang; Liu, Caiping; Sun, Cai; Li, Xingjun; Yang, Yan; Hong, Maochun; Chemistry of Materials 29 (2017) 8093–; doi:10.1021/acs.chemmater.7b01790

data_4002864
_publ_section_title
;
 Cation-Induced Strategy toward an Hourglass-Shaped Cu6I7-- Cluster and
 Its Color-Tunable Luminescence
;
_journal_issue                   19
_journal_name_full               'Chemistry of Materials'
_journal_page_first              8093
_journal_paper_doi               10.1021/acs.chemmater.7b01790
_journal_volume                  29
_journal_year                    2017
_chemical_formula_sum            'C30 H30 Cu6 I7 K N12 O2 P2'
_chemical_formula_weight         1961.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   14.3646(8)
_cell_length_b                   14.3646(8)
_cell_length_c                   49.201(3)
_cell_measurement_reflns_used    4827
_cell_measurement_temperature    100.01(17)
_cell_measurement_theta_max      73.0820
_cell_measurement_theta_min      3.9420
_cell_volume                     8792.1(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.01(17)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            10954
_diffrn_reflns_theta_full        73.97
_diffrn_reflns_theta_max         73.97
_diffrn_reflns_theta_min         3.98
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    32.776
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.222
_exptl_crystal_density_meas      2.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5424
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.673
_refine_diff_density_min         -1.243
_refine_diff_density_rms         0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0844P)^2^+100.8530P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1413
_reflns_number_gt                1663
_reflns_number_total             1968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm7b01790_si_003.cif
_cod_data_source_block           1-K
_cod_depositor_comments
'Adding full bibliography for 4002860--4002865.cif.'
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               4002864