Mixed pentele-chalcogen cationic chains from aluminum and gallium halide melts.
Eich, Andreas; Bredow, Thomas; Beck, Johannes; Inorganic chemistry 54 (2015) 484–491; doi:10.1021/ic502199v

data_4342032
_publ_section_title
;
 Mixed pentele-chalcogen cationic chains from aluminum and gallium halide
 melts.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              484
_journal_page_last               491
_journal_paper_doi               10.1021/ic502199v
_journal_volume                  54
_journal_year                    2015
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'Sb Te4, Cl7 Ga2'
_chemical_formula_sum            'Cl7 Ga2 Sb Te4'
_chemical_formula_weight         1019.74
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2014-08-12T16:55:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.240(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1476(5)
_cell_length_b                   18.8547(15)
_cell_length_c                   12.8699(8)
_cell_measurement_reflns_used    47844
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_measurement_wavelength     0.71073
_cell_volume                     1729.7(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.099827
_diffrn_orient_matrix_UB_12      0.00142
_diffrn_orient_matrix_UB_13      -0.050455
_diffrn_orient_matrix_UB_21      0.036867
_diffrn_orient_matrix_UB_22      -0.04969
_diffrn_orient_matrix_UB_23      0.019431
_diffrn_orient_matrix_UB_31      -0.091416
_diffrn_orient_matrix_UB_32      -0.018488
_diffrn_orient_matrix_UB_33      -0.056101
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1223
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.96
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26837
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.96
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.556
_diffrn_reflns_theta_min         3.055
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    12.304
_exptl_absorpt_correction_T_max  0.3399
_exptl_absorpt_correction_T_min  0.2573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.916
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.008
_refine_diff_density_max         1.712
_refine_diff_density_min         -1.246
_refine_diff_density_rms         0.342
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     127
_refine_ls_number_reflns         3848
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0091P)^2^+56.3298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                2486
_reflns_number_total             3848
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic502199v_si_001.cif
_cod_data_source_block           SbTe4Ga2Cl7
_cod_depositor_comments
'Adding full bibliography for 4342027--4342032.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4342032