#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:05:28 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179523 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/20/4342032.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4342032
loop_
_publ_author_name
'Eich, Andreas'
'Bredow, Thomas'
'Beck, Johannes'
_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 κ-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/[σ²(Fo²)+(0.0091P)²+56.3298P] where P=(Fo²+2Fc²)/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 > 2σ(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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
Te1 Te 0.10303(13) 0.41840(5) 0.59263(7) 0.0244(2) Uani 1 d
Te2 Te 0.31517(14) 0.48295(6) 0.75271(8) 0.0291(3) Uani 1 d
Te3 Te 0.22054(14) 0.61406(5) 0.68370(8) 0.0279(2) Uani 1 d
Te4 Te 0.40636(13) 0.60334(5) 0.50525(7) 0.0244(2) Uani 1 d
Sb Sb 0.23544(14) 0.48197(5) 0.41260(8) 0.0248(2) Uani 1 d
Ga1 Ga 0.8047(2) 0.78022(9) 0.73417(13) 0.0264(4) Uani 1 d
Ga2 Ga 0.6792(2) 0.64645(9) 0.94626(13) 0.0295(4) Uani 1 d
Cl11 Cl 1.0668(5) 0.7670(2) 0.8243(3) 0.0362(10) Uani 1 d
Cl12 Cl 0.7197(5) 0.8892(2) 0.7125(3) 0.0319(9) Uani 1 d
Cl13 Cl 0.7829(6) 0.7173(2) 0.5941(3) 0.0339(9) Uani 1 d
Cl14 Cl 0.5761(5) 0.7386(2) 0.8358(3) 0.0309(9) Uani 1 d
Cl21 Cl 0.4216(6) 0.5929(2) 0.9681(3) 0.0407(10) Uani 1 d
Cl22 Cl 0.8666(6) 0.5840(2) 0.8612(3) 0.0424(10) Uani 1 d
Cl23 Cl 0.7958(6) 0.6981(2) 1.0838(3) 0.0420(10) Uani 1 d
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
14 1 -2 0.085
-14 -1 2 0.085
0 0 1 0.004
0 0 -1 0.004
0 1 0 0.005
0 -1 0 0.005
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Te2 Te1 Sb 103.09(4) . .
Te2 Te1 Sb 97.82(4) . 3_566
Sb Te1 Sb 91.93(4) . 3_566
Te3 Te2 Te1 92.75(4) . .
Te2 Te3 Te4 94.76(4) . .
Te3 Te4 Sb 101.10(4) . .
Te3 Te4 Sb 100.90(4) . 3_666
Sb Te4 Sb 92.51(4) . 3_666
Te4 Sb Te1 99.10(4) . .
Te4 Sb Te1 80.10(4) . 3_566
Te1 Sb Te1 88.07(4) . 3_566
Te4 Sb Te4 87.49(4) . 3_666
Te1 Sb Te4 79.71(4) . 3_666
Te1 Sb Te4 161.01(4) 3_566 3_666
Cl11 Ga1 Cl13 113.28(16) . .
Cl11 Ga1 Cl12 114.07(16) . .
Cl13 Ga1 Cl12 114.49(16) . .
Cl11 Ga1 Cl14 106.32(16) . .
Cl13 Ga1 Cl14 106.08(16) . .
Cl12 Ga1 Cl14 101.11(16) . .
Cl23 Ga2 Cl21 113.19(19) . .
Cl23 Ga2 Cl22 116.99(19) . .
Cl21 Ga2 Cl22 112.62(19) . .
Cl23 Ga2 Cl14 104.59(17) . .
Cl21 Ga2 Cl14 101.27(16) . .
Cl22 Ga2 Cl14 106.25(17) . .
Ga1 Cl14 Ga2 113.23(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Te1 Te2 2.7501(14) .
Te1 Sb 2.8328(14) .
Te1 Sb 3.0596(14) 3_566
Te2 Te3 2.6960(14) .
Te3 Te4 2.7441(14) .
Te4 Sb 2.8169(13) .
Te4 Sb 3.1400(14) 3_666
Sb Te1 3.0596(14) 3_566
Sb Te4 3.1400(14) 3_666
Ga1 Cl11 2.144(4) .
Ga1 Cl13 2.154(4) .
Ga1 Cl12 2.154(4) .
Ga1 Cl14 2.305(4) .
Ga2 Cl23 2.135(4) .
Ga2 Cl21 2.136(4) .
Ga2 Cl22 2.144(4) .
Ga2 Cl14 2.330(4) .
