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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/39/2003996.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003996
loop_
_publ_author_name
'Julien-Pouzol, M.'
'Jaulmes, S.'
_publ_section_title
;
 Redétermination de la Structure du Sulfure de Cadmium et de
 Germanium, Cd₄GeS₆
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1966
_journal_page_last               1968
_journal_paper_doi               10.1107/S0108270195003763
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'Cd4 Ge1 S6'
_chemical_formula_sum            'Cd4 Ge S6'
_chemical_formula_weight         714.55
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 110.08(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.326(3)
_cell_length_b                   7.088(2)
_cell_length_c                   12.365(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      11.63
_cell_measurement_theta_min      3.37
_cell_volume                     1014.6(5)
_diffrn_measurement_device       'Syntex-Nicolet P3F'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1480
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        2.4
_diffrn_standards_interval_count 60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.246
_exptl_absorpt_correction_T_max  0.527
_exptl_absorpt_correction_T_min  0.416
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            jaun\^atre
_exptl_crystal_density_diffrn    4.67
_exptl_crystal_density_meas      4.70(5)
_exptl_crystal_density_method    pycnom\'etrie
_exptl_crystal_description       'polyèdre à neuf faces'
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.2
_refine_diff_density_min         -1.5
_refine_ls_extinction_coef       0.88(3)E-6
_refine_ls_extinction_method     'Becker & Coppens (1975)'
_refine_ls_goodness_of_fit_obs   0.28
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1480
_refine_ls_R_factor_obs          0.0407
_refine_ls_shift/esd_max         0.0007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;                    sigma,
w = 1/\s(F)
;
_refine_ls_wR_factor_obs         0.0508
_reflns_number_observed          1480
_reflns_number_total             1480
_reflns_observed_criterion       'F >= 0'
_cod_data_source_file            du1119.cif
_cod_data_source_block           du1119a
_cod_original_cell_volume        1014.7(4)
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'Cd4 Ge1 S6'
_cod_database_code               2003996
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Cd(1) 0.3186 0.3935(2) 0.6407 1.33(3)
Cd(2) 0.3477(2) 0.8844(2) 0.4530(2) 1.31(3)
Cd(3) 0.1627(2) 0.9186(2) 0.6438(2) 1.24(3)
Cd(4) 0.5298(2) 0.8031(2) 0.7992(2) 1.50(3)
Ge 0.0966(2) 0.2302(2) 0.3912(2) 0.58(3)
S(1) 0.3408(4) 0.2551(5) 0.1381(3) 0.83(6)
S(2) 0.0526(3) 0.4820(5) 0.4719(3) 0.85(6)
S(3) 0.2847(3) 0.2366(5) 0.4438(4) 0.99(6)
S(4) 0.0206(3) 0.0177(5) 0.9401(3) 1.04(6)
S(5) 0.7142(3) 0.2761(5) 0.2583(3) 0.90(6)
S(6) 0.5206(3) 0.2218(5) 0.7041(3) 0.90(6)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S(1) Cd(1) S(5) 2_565 4_455 123.7(2) yes
S(1) Cd(1) S(3) 2_565 . 113.5(2) yes
S(1) Cd(1) S(6) 2_565 . 111.5(2) yes
S(3) Cd(1) S(5) . 4_455 112.7(2) yes
S(3) Cd(1) S(6) . . 84.9(2) yes
S(5) Cd(1) S(6) 4_455 . 102.9(2) yes
S(1) Cd(2) S(5) 2_565 3_455 122.1(2) yes
S(1) Cd(2) S(2) 2_565 3_555 111.4(2) yes
S(1) Cd(2) S(3) 2_565 1_565 108.2(2) yes
S(2) Cd(2) S(5) 3_555 3_455 118.1(2) yes
S(2) Cd(2) S(3) 3_555 1_565 90.8(2) yes
S(3) Cd(2) S(5) 1_565 3_455 99.4(2) yes
S(1) Cd(3) S(6) 2_565 3_455 115.5(2) yes
S(1) Cd(3) S(5) 2_565 4_465 112.1(2) yes
S(1) Cd(3) S(4) 2_565 2_564 111.3(2) yes
S(5) Cd(3) S(6) 4_465 3_455 111.6(2) yes
S(4) Cd(3) S(5) 2_564 4_465 110.6(2) yes
S(4) Cd(3) S(6) 2_564 3_455 94.5(2) yes
S(1) Cd(4) S(5) 2_565 2_565 116.8(2) yes
S(1) Cd(4) S(2) 2_565 4_565 124.2(2) yes
S(1) Cd(4) S(4) 2_565 3_555 98.9(2) yes
S(2) Cd(4) S(4) 4_565 3_555 85.7(2) yes
S(2) Cd(4) S(5) 4_565 2_565 116.5(2) yes
S(4) Cd(4) S(5) 3_555 2_565 101.6(2) yes
S(4) Ge S(3) 2_554 . 116.7(2) yes
S(4) Ge S(2) 2_554 . 109.5(2) yes
S(4) Ge S(6) 2_554 4_454 110.4(2) yes
S(2) Ge S(3) . . 104.5(2) yes
S(2) Ge S(6) . 4_454 105.5(2) yes
S(3) Ge S(6) . 4_454 109.5(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd(1) S(1) . 2_565 2.509(4) yes
Cd(1) S(5) . 4_455 2.552(4) yes
Cd(1) S(3) . . 2.579(4) yes
Cd(1) S(6) . . 2.638(4) yes
S(1) S(5) 2_565 4_455 4.462(5) yes
S(1) S(3) 2_565 . 4.256(5) yes
S(1) S(6) 2_565 . 4.255(5) yes
S(3) S(5) . 4_455 4.271(5) yes
S(3) S(6) . . 3.522(5) yes
S(5) S(6) 4_455 . 4.059(5) yes
Cd(2) S(1) . 2_565 2.523(4) yes
Cd(2) S(5) . 3_455 2.524(4) yes
Cd(2) S(2) . 3_555 2.552(4) yes
Cd(2) S(3) . 1_565 2.607(4) yes
S(1) S(5) 2_565 3_455 4.417(5) yes
S(1) S(2) 2_565 3_555 4.192(5) yes
S(1) S(3) 2_565 1_565 4.157(5) yes
S(2) S(5) 3_555 3_455 4.353(5) yes
S(2) S(3) 3_555 1_565 3.675(5) yes
S(3) S(5) 1_565 3_455 3.914(5) yes
Cd(3) S(1) . 2_565 2.540(4) yes
Cd(3) S(6) . 3_455 2.545(4) yes
Cd(3) S(5) . 4_465 2.546(4) yes
Cd(3) S(4) . 2_564 2.566(4) yes
S(1) S(6) 2_565 3_455 4.302(5) yes
S(1) S(5) 2_565 4_465 4.218(5) yes
S(1) S(4) 2_565 2_564 4.216(5) yes
S(5) S(6) 4_465 3_455 4.211(5) yes
S(4) S(6) 2_564 3_455 3.753(5) yes
S(4) S(5) 2_564 4_465 4.203(5) yes
Cd(4) S(1) . 2_565 2.526(4) yes
Cd(4) S(5) . 2_565 2.555(4) yes
Cd(4) S(2) . 4_565 2.560(4) yes
Cd(4) S(4) . 3_555 2.699(4) yes
S(1) S(5) 2_565 2_565 4.327(5) yes
S(1) S(2) 2_565 4_565 4.495(5) yes
S(1) S(4) 2_565 3_555 3.972(5) yes
S(2) S(5) 4_565 2_565 4.349(5) yes
S(2) S(4) 4_565 3_555 3.577(5) yes
S(4) S(5) 3_555 2_565 4.072(5) yes
Ge S(4) . 2_554 2.173(4) yes
Ge S(3) . . 2.184(4) yes
Ge S(2) . . 2.203(4) yes
Ge S(6) . 4_454 2.205(4) yes
S(3) S(4) . 2_554 3.709(5) yes
S(3) S(6) . 4_454 3.584(5) yes
S(2) S(4) . 2_554 3.573(5) yes
S(2) S(6) . 4_454 3.510(5) yes
S(4) S(6) 2_554 4_454 3.595(5) yes
S(2) S(3) . . 3.468(4) yes
