Ca~2~CuTe~4~O~10~Cl~2~, a new synthetic tellurium(IV) oxochloride
Takagi, Rie; Johnsson, Mats; Acta Crystallographica Section C 61 (2005) i106–i108; doi:10.1107/S0108270105028234

data_2015220
_publ_section_title
;
 Ca~2~CuTe~4~O~10~Cl~2~, 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       \f-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/[\s^2^(Fo^2^)+(0.0269P)^2^+0.0814P] where P=(Fo^2^+2Fc^2^)/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>2\s(I)
_cod_data_source_file            ta1512.cif
_cod_data_source_block           I
_cod_database_code               2015220