Substituent-Modulated Assembly Formation: An Approach to Enhancing the Photostability of Photoelectric-Sensitive Chalcogenide-Based Ion-Pair Hybrids.
Lin, Jian; Fu, Zhixing; Zhang, Jiaxu; Zhu, Yujia; Hu, Dandan; Li, Dongsheng; Wu, Tao; Inorganic chemistry 56 (2017) 3119–3122; doi:10.1021/acs.inorgchem.6b03061

data_4345287
_publ_section_title
;
 Substituent-Modulated Assembly Formation: An Approach to Enhancing the
 Photostability of Photoelectric-Sensitive Chalcogenide-Based Ion-Pair
 Hybrids.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3119
_journal_page_last               3122
_journal_paper_doi               10.1021/acs.inorgchem.6b03061
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         (Ge4S10)(C14N2H18)2(H2O)4
_chemical_formula_sum            'C28 H36 Ge4 N4 O4 S10'
_chemical_formula_weight         1103.57
_chemical_name_systematic
; 
 T2@EV 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                79.336(3)
_cell_angle_beta                 73.292(3)
_cell_angle_gamma                76.395(3)
_cell_formula_units_Z            2
_cell_length_a                   10.2150(4)
_cell_length_b                   12.7962(5)
_cell_length_c                   17.6646(7)
_cell_measurement_reflns_used    8296
_cell_measurement_temperature    223.01(10)
_cell_measurement_theta_max      30.1210
_cell_measurement_theta_min      3.6280
_cell_volume                     2132.29(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223.01(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18734
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    3.320
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.970
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         7492
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0640
_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^)+(0.0935P)^2^+18.9092P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1701
_refine_ls_wR_factor_ref         0.1752
_reflns_number_gt                6471
_reflns_number_total             7492
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b03061_si_001.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 4345284--4345290.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4345287