Syntheses, Crystal Structures, Ion-Exchange, and Photocatalytic Properties of Two Amine-Directed Ge-Sb-S Compounds.
Zhang, Bo; Feng, Mei-Ling; Cui, Hong-Hua; Du, Cheng-Feng; Qi, Xing-Hui; Shen, Nan-Nan; Huang, Xiao-Ying; Inorganic chemistry 54 (2015) 8474–8481; doi:10.1021/acs.inorgchem.5b01181

data_4344080
_publ_section_title
;
 Syntheses, Crystal Structures, Ion-Exchange, and Photocatalytic
 Properties of Two Amine-Directed Ge-Sb-S Compounds.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8474
_journal_page_last               8481
_journal_paper_doi               10.1021/acs.inorgchem.5b01181
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         '3(C6 H16 N),Ge3Sb5S15,0.5(C2H5OH)'
_chemical_formula_sum            'C19 H51 Ge3 N3 O0.5 S15 Sb5'
_chemical_formula_weight         1637.05
_chemical_name_systematic
; 
 ? 
;
_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                79.868(2)
_cell_angle_beta                 75.010(2)
_cell_angle_gamma                81.094(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7628(3)
_cell_length_b                   15.7590(4)
_cell_length_c                   17.0313(4)
_cell_measurement_reflns_used    12323
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.9380
_cell_measurement_theta_min      4.1920
_cell_volume                     2475.14(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'DIAMOND. Version 3.2. Crystal Impact'
_computing_publication_material  'Windows Word 2010'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23608
_diffrn_reflns_theta_full        74.64
_diffrn_reflns_theta_max         74.64
_diffrn_reflns_theta_min         3.66
_diffrn_standards_number         23993
_exptl_absorpt_coefficient_mu    29.415
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30455
_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            yellow
_exptl_crystal_density_diffrn    2.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1562
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.651
_refine_diff_density_min         -1.219
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         9868
_refine_ls_number_restraints     666
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+4.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0782
_reflns_number_gt                8882
_reflns_number_total             9868
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01181_si_002.cif
_cod_data_source_block           Compound-2
_cod_depositor_comments
'Adding full bibliography for 4344079--4344080.cif.'
_cod_original_cell_volume        2475.16(11)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C19 H51 Ge3 N3 O0.50 S15 Sb5'
_cod_database_code               4344080