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_4342031
_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         'Sb3 Te4, Cl4 Ga'
_chemical_formula_sum            'Cl4 Ga Sb3 Te4'
_chemical_formula_weight         1087.17
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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             2014-07-28T22:28:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 111.797(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.4533(14)
_cell_length_b                   4.1958(4)
_cell_length_c                   12.8996(12)
_cell_measurement_reflns_used    11194
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_measurement_wavelength     0.71073
_cell_volume                     726.34(12)
_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)'
_computing_structure_solution    WinGX
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.99
_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      -0.059598
_diffrn_orient_matrix_UB_12      0.024503
_diffrn_orient_matrix_UB_13      -0.070641
_diffrn_orient_matrix_UB_21      0.043829
_diffrn_orient_matrix_UB_22      -0.014861
_diffrn_orient_matrix_UB_23      -0.044272
_diffrn_orient_matrix_UB_31      -0.008925
_diffrn_orient_matrix_UB_32      -0.236604
_diffrn_orient_matrix_UB_33      -0.004535
_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  0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7347
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.99
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.921
_diffrn_reflns_theta_min         3.036
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    15.919
_exptl_absorpt_correction_T_max  0.5658
_exptl_absorpt_correction_T_min  0.4696
_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    4.971
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.088
_exptl_crystal_size_mid          0.008
_exptl_crystal_size_min          0.004
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     44
_refine_ls_number_reflns         899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.029
_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^)+(0.0181P)^2^+3.8619P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0532
_reflns_number_gt                703
_reflns_number_total             899
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic502199v_si_001.cif
_cod_data_source_block           Sb3Te4GaCl4
_cod_depositor_comments
'Adding full bibliography for 4342027--4342032.cif.'
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4342031
_shelx_estimated_absorpt_t_min   0.335
_shelx_estimated_absorpt_t_max   0.939