Ca~2~Te~3~O~8~, a new phase in the CaO‒TeO~2~ system
Weil, Matthias; Acta Crystallographica Section E 75 (2019) 26–29; doi:10.1107/S2056989018017310

data_2242783
_publ_section_title
;
 Ca~2~Te~3~O~8~, a new phase in the CaO--TeO~2~ system
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              26
_journal_page_last               29
_journal_paper_doi               10.1107/S2056989018017310
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'Ca2 Te3 O8'
_chemical_formula_sum            'Ca2 O8 Te3'
_chemical_formula_weight         590.95
_chemical_name_systematic
;
Dicalcium octaoxidotritellurate(IV)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_primary     isomor
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   18.7368(15)
_cell_length_b                   6.8399(6)
_cell_length_c                   18.5652(15)
_cell_measurement_reflns_used    9248
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      48.633
_cell_measurement_theta_min      3.170
_cell_volume                     2379.3(3)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX-3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
ATOMS (Dowty, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015)
;
_computing_structure_solution    'coordinates from isotypic compound'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            47523
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         48.729
_diffrn_reflns_theta_min         2.194
_exptl_absorpt_coefficient_mu    12.266
_exptl_absorpt_correction_T_max  .750
_exptl_absorpt_correction_T_min  .472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.949
_exptl_crystal_description       plate
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         4.125
_refine_diff_density_min         -2.076
_refine_ls_extinction_coef       0.00143(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2017 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         6097
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0102P)^2^+6.3377P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0420
_refine_ls_wR_factor_ref         0.0433
_reflns_number_gt                5325
_reflns_number_total             6097
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2611sup1.cif
_cod_data_source_block           I
_cod_database_code               2242783
_shelx_estimated_absorpt_t_min   0.048
_shelx_estimated_absorpt_t_max   0.149
_shelx_hkl_checksum              39088
_shelx_res_checksum              77004
_cod_database_fobs_code 2242783