Anionic Templating: Synthesis, Structure, and Characterization of Novel Three-Dimensional Mixed-Metal Oxychlorides Te4M3O15.Cl (M = Nb5+ or Ta5+)
Kang Min Ok; P. Shiv Halasyamani; Inorganic Chemistry 41 (2002) 3805–3807; doi:10.1021/ic025733u

data_4318297
_publ_section_title
;
 Anionic Templating: Synthesis, Structure, and Characterization of Novel
 Three-Dimensional Mixed-Metal Oxychlorides Te4M3O15.Cl (M = Nb5+ or Ta5+)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3805
_journal_page_last               3807
_journal_paper_doi               10.1021/ic025733u
_journal_volume                  41
_journal_year                    2002
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'Cl1 Nb3 O15 Te4'
_chemical_formula_structural     'TE4 NB3 O15 CL'
_chemical_formula_sum            'Cl Nb3 O15 Te4'
_chemical_formula_weight         1064.58
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 116.6400(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.9944(7)
_cell_length_b                   7.8314(3)
_cell_length_c                   21.1658(8)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293.0(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     2814.23(19)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293.0(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0113
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7963
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    10.801
_exptl_absorpt_correction_T_max  0.3645
_exptl_absorpt_correction_T_min  0.2956
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.025
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3744
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.045
_refine_diff_density_min         -1.876
_refine_diff_density_rms         0.341
_refine_ls_extinction_coef       0.00518(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.247
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.247
_refine_ls_R_factor_all          0.037
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+201.4392P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                2963
_reflns_number_total             7963
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025733u_s1.cif
_cod_data_source_block           Te4Nb3O15.Cl
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_exptl_crystal_color' was replaced with
'_exptl_crystal_colour' as specified in the replacement file
'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        2814.23(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4318297
_exptl_absorpt_factor_mur        1.08
_exptl_absorpt_correction_t_ave  0.3369