Bright-yellow to orange-red thermochromic luminescence of an AgI6-ZnII2 heterometallic aggregate.
Sun, Di; Zhang, Liangliang; Lu, Haifeng; Feng, Shengyu; Sun, Daofeng; Dalton transactions (Cambridge, England : 2003) 42 (2013) 3528–3532; doi:10.1039/c2dt32375c

data_7022326
_publ_section_title
;
 Bright-yellow to orange-red thermochromic luminescence of an AgI6-ZnII2
 heterometallic aggregate.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3528
_journal_page_last               3532
_journal_paper_doi               10.1039/c2dt32375c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety
'C60 H42 Ag6 N10 O16 S6 Zn2, 2(C2 H6 O), 2(H2 O), 2(H4 N),'
_chemical_formula_sum            'C64 H66 Ag6 N12 O20 S6 Zn2'
_chemical_formula_weight         2293.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.7760(10)
_cell_angle_beta                 108.0400(10)
_cell_angle_gamma                115.4130(10)
_cell_formula_units_Z            1
_cell_length_a                   12.6846(4)
_cell_length_b                   12.8260(4)
_cell_length_c                   13.7071(5)
_cell_measurement_reflns_used    3880
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.837
_cell_measurement_theta_min      2.244
_cell_volume                     1853.59(11)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16091
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    2.435
_exptl_absorpt_correction_T_max  0.8480
_exptl_absorpt_correction_T_min  0.7928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.055
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.620
_refine_diff_density_min         -1.538
_refine_diff_density_rms         0.252
_refine_ls_extinction_coef       0.0029(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         7251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0503P)^2^+21.8337P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1629
_reflns_number_gt                4713
_reflns_number_total             7251
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32375c.txt
_cod_data_source_block           p
_cod_database_code               7022326