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_4002862
_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 N12 Na O5 P2'
_chemical_formula_weight         1993.13
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   14.3640(2)
_cell_length_b                   14.3640(2)
_cell_length_c                   47.9353(8)
_cell_measurement_reflns_used    5300
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      73.0400
_cell_measurement_theta_min      3.9850
_cell_volume                     8565.2(2)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            10075
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.162
_diffrn_reflns_theta_min         4.004
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    33.129
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44017
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.318
_exptl_crystal_description       block
_exptl_crystal_F_000             5520
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.231
_refine_diff_density_min         -1.514
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0560P)^2^+179.3702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.0984
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1765
_reflns_number_total             1888
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm7b01790_si_003.cif
_cod_data_source_block           1-Na
_cod_depositor_comments
'Adding full bibliography for 4002860--4002865.cif.'
_cod_original_cell_volume        8565.2(3)
_cod_database_code               4002862
_shelx_shelxl_version_number     2016/4
_shelx_res_checksum              15222
_shelx_hkl_checksum              34079