#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/52/2015220.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_2015220
loop_
_publ_author_name
'Takagi, Rie'
'Johnsson, Mats'
_publ_section_title
;
 Ca₂CuTe₄O₁₀Cl₂, a new synthetic tellurium(IV) oxochloride
;
_journal_coeditor_code           TA1512
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i106
_journal_page_last               i108
_journal_paper_doi               10.1107/S0108270105028234
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Ca2 Cu Te4 O10 Cl2'
_chemical_formula_moiety         'Cl2 Cu O10 Te4, 2(Ca)'
_chemical_formula_sum            'Ca2 Cl2 Cu O10 Te4'
_chemical_formula_weight         885.00
_chemical_name_systematic
;
dicalcium copper tetratellurium decaoxide dichloride
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.60(6)
_cell_angle_beta                 79.26(6)
_cell_angle_gamma                77.63(5)
_cell_formula_units_Z            1
_cell_length_a                   5.421(2)
_cell_length_b                   7.266(3)
_cell_length_c                   8.717(5)
_cell_measurement_reflns_used    1170
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      1.9
_cell_volume                     315.6(3)
_computing_cell_refinement       'program (reference)?'
_computing_data_collection       'program (reference)?'
_computing_data_reduction        'program (reference)?'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material  'program (reference)?'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 6.7
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       φ-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4989
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.066
_exptl_absorpt_correction_T_max  0.2335
_exptl_absorpt_correction_T_min  0.1360
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
[X-RED (Stoe & Cie, 1996) and X-SHAPE (Stoe & Cie, 1997)]
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             391
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.027
_refine_diff_density_min         -0.826
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0182
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0269P)²+0.0814P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0429
_refine_ls_wR_factor_ref         0.0439
_reflns_number_gt                1381
_reflns_number_total             1487
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ta1512.cif
_cod_data_source_block           I
_cod_database_code               2015220
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Te1 0.38491(4) 0.58760(3) 0.14712(2) 0.00890(7) Uani d . 1 . . Te
Te2 -0.39092(3) 0.81909(3) 0.38968(2) 0.00850(7) Uani d . 1 . . Te
Cu1 0.0000 1.0000 0.5000 0.01125(12) Uani d S 1 . . Cu
Ca1 0.17134(13) 1.10242(9) 0.10488(7) 0.01070(12) Uani d . 1 . . Ca
Cl1 -0.11270(17) 0.39350(13) 0.34489(12) 0.02541(19) Uani d . 1 . . Cl
O1 0.3293(4) 0.4007(3) 0.0257(3) 0.0121(4) Uani d . 1 . . O
O2 -0.1067(4) 0.9451(3) 0.3201(2) 0.0134(4) Uani d . 1 . . O
O3 0.5523(4) 0.8242(3) 0.1759(2) 0.0119(4) Uani d . 1 . . O
O4 -0.6544(4) 1.0432(3) 0.3753(2) 0.0115(4) Uani d . 1 . . O
O5 0.1675(4) 0.7991(3) 0.0367(3) 0.0136(4) Uani d . 1 . . O
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Te1 0.00890(11) 0.00888(11) 0.00852(10) -0.00125(7) -0.00136(7) -0.00197(7)
Te2 0.00704(11) 0.00997(11) 0.00889(10) -0.00177(8) -0.00164(7) -0.00269(7)
Cu1 0.0073(2) 0.0201(3) 0.0096(2) -0.0037(2) -0.00124(18) -0.00787(19)
Ca1 0.0103(3) 0.0109(3) 0.0111(3) -0.0033(2) -0.0030(2) -0.0014(2)
Cl1 0.0185(4) 0.0192(4) 0.0333(4) 0.0003(3) -0.0058(3) -0.0011(3)
O1 0.0107(10) 0.0136(10) 0.0136(9) -0.0043(9) 0.0022(8) -0.0067(8)
O2 0.0114(11) 0.0225(11) 0.0097(9) -0.0089(9) 0.0000(8) -0.0061(8)
O3 0.0133(11) 0.0151(10) 0.0106(9) -0.0017(9) -0.0049(8) -0.0068(8)
O4 0.0075(10) 0.0136(10) 0.0133(10) 0.0006(8) -0.0020(8) -0.0048(8)
O5 0.0130(11) 0.0115(10) 0.0166(10) 0.0020(9) -0.0079(8) -0.0035(8)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O5 Te1 O1 . 2_665 97.39(11)
O5 Te1 O1 . . 94.28(11)
O1 Te1 O1 2_665 . 76.28(11)
O5 Te1 O3 . . 81.82(10)
O1 Te1 O3 2_665 . 79.69(10)
O1 Te1 O3 . . 154.95(8)
O2 Te2 O4 . . 99.67(11)
O2 Te2 O3 . 1_455 96.44(11)
O4 Te2 O3 . 1_455 87.52(11)
O2 Te2 O4 . 2_476 73.44(9)
O4 Te2 O4 . 2_476 75.35(10)
O3 Te2 O4 1_455 2_476 157.99(8)
O2 Cu1 O2 . 2_576 180.0000(10)
O2 Cu1 O4 . 1_655 92.22(10)
O2 Cu1 O4 2_576 1_655 87.78(10)
O2 Cu1 O4 . 2_476 87.78(10)
O2 Cu1 O4 2_576 2_476 92.22(10)
O4 Cu1 O4 1_655 2_476 180.0000(10)
O2 Cu1 Cl1 . 1_565 88.81(9)
O2 Cu1 Cl1 2_576 1_565 91.19(9)
O4 Cu1 Cl1 1_655 1_565 80.98(9)
O4 Cu1 Cl1 2_476 1_565 99.02(9)
O2 Cu1 Cl1 . 2_566 91.19(9)
O2 Cu1 Cl1 2_576 2_566 88.81(9)
O4 Cu1 Cl1 1_655 2_566 99.02(9)
O4 Cu1 Cl1 2_476 2_566 80.98(9)
Cl1 Cu1 Cl1 1_565 2_566 180.0000(10)
O5 Ca1 O2 2_575 . 85.36(10)
O5 Ca1 O1 2_575 1_565 99.20(10)
O2 Ca1 O1 . 1_565 136.04(9)
O5 Ca1 O5 2_575 . 79.76(10)
O2 Ca1 O5 . . 77.71(9)
O1 Ca1 O5 1_565 . 146.24(8)
O5 Ca1 O3 2_575 . 142.86(9)
O2 Ca1 O3 . . 93.49(10)
O1 Ca1 O3 1_565 . 106.83(9)
O5 Ca1 O3 . . 63.84(8)
O5 Ca1 O4 2_575 1_655 148.15(9)
O2 Ca1 O4 . 1_655 70.95(9)
O1 Ca1 O4 1_565 1_655 84.62(10)
O5 Ca1 O4 . 1_655 114.06(9)
O3 Ca1 O4 . 1_655 62.08(9)
O5 Ca1 O3 2_575 2_675 86.05(9)
O2 Ca1 O3 . 2_675 158.22(8)
O1 Ca1 O3 1_565 2_675 65.22(9)
O5 Ca1 O3 . 2_675 81.09(9)
O3 Ca1 O3 . 2_675 81.48(10)
O4 Ca1 O3 1_655 2_675 123.31(8)
O5 Ca1 Cl1 2_575 1_565 90.17(8)
O2 Ca1 Cl1 . 1_565 68.43(8)
O1 Ca1 Cl1 1_565 1_565 67.86(7)
O5 Ca1 Cl1 . 1_565 145.35(7)
O3 Ca1 Cl1 . 1_565 123.88(7)
O4 Ca1 Cl1 1_655 1_565 61.80(7)
O3 Ca1 Cl1 2_675 1_565 131.59(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Te1 O5 . 1.841(3) yes
Te1 O1 2_665 1.945(3) yes
Te1 O1 . 2.064(2) yes
Te1 O3 . 2.206(2) yes
Te1 Te1 2_665 3.153(2) ?
Te1 Te2 1_655 3.5854(18) ?
Te1 Ca1 . 3.5920(19) ?
Te1 Ca1 2_675 3.593(3) ?
Te2 O2 . 1.867(2) yes
Te2 O4 . 1.910(2) yes
Te2 O3 1_455 1.932(2) yes
Te2 O4 2_476 2.616(3) yes
Cu1 O2 . 1.945(2) yes
Cu1 O2 2_576 1.945(2) ?
Cu1 O4 1_655 2.017(3) yes
Cu1 O4 2_476 2.017(3) ?
Cu1 Cl1 1_565 2.738(2) yes
Cu1 Cl1 2_566 2.738(2) ?
Cu1 Te2 2_576 3.1456(14) ?
Cu1 Ca1 . 3.281(2) ?
Cu1 Ca1 2_576 3.281(2) ?
Cu1 Te2 1_655 3.363(2) ?
Cu1 Te2 2_476 3.363(2) ?
Ca1 O5 2_575 2.266(3) yes
Ca1 O2 . 2.330(3) yes
Ca1 O1 1_565 2.353(3) yes
Ca1 O5 . 2.462(3) yes
Ca1 O3 . 2.575(3) yes
Ca1 O4 1_655 2.579(3) yes
Ca1 O3 2_675 2.583(3) yes
Ca1 Cl1 1_565 3.379(2) yes
Ca1 Te2 1_655 3.593(3) ?
