Na11Ta8P7O43: (Ta8O33) bi-capped triangular prisms connected by PO4 groups resulting in phase-matched second harmonic response
Lv, ZY; Li, Ru-Kang; Dalton Transactions  (2023) –; doi:10.1039/D3DT02207B

data_7713904
_publ_section_title
;
 Na11Ta8P7O43: (Ta8O33) bi-capped triangular prisms connected by PO4
 groups resulting in phase-matched second harmonic response
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02207B
_journal_year                    2023
_chemical_formula_moiety         'Na11 O43 P7 Ta8'
_chemical_formula_sum            'Na11 O43 P7 Ta8'
_chemical_formula_weight         2605.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-12-03
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.05.01 svn.r6f5a8f70 for OlexSys, GUI svn.r6320)
;
_audit_update_record
;
2023-03-16 deposited with the CCDC.	2023-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.304(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5710(2)
_cell_length_b                   15.1144(4)
_cell_length_c                   28.7712(7)
_cell_measurement_reflns_used    11381
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3110
_cell_measurement_theta_min      2.7030
_cell_volume                     3724.17(16)
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.798
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.798
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            17588
_diffrn_reflns_point_group_measured_fraction_full 0.862
_diffrn_reflns_point_group_measured_fraction_max 0.627
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.822
_diffrn_reflns_theta_min         2.695
_exptl_absorpt_coefficient_mu    23.967
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    4.647
_exptl_crystal_description       block
_exptl_crystal_F_000             4616
_refine_diff_density_max         1.473
_refine_diff_density_min         -1.813
_refine_diff_density_rms         0.274
_refine_ls_abs_structure_details
;
 Flack x determined using 2423 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.023(8)
_refine_ls_extinction_coef       0.000111(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         7344
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0100P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0510
_reflns_Friedel_coverage         0.570
_reflns_Friedel_fraction_full    0.724
_reflns_Friedel_fraction_max     0.456
_reflns_number_gt                7026
_reflns_number_total             7344
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02207b2.cif
_cod_data_source_block           try1
_cod_database_code               7713904
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(O40) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O41) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O11) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O14) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O21) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
;
_shelx_res_checksum              95858
_olex2_submission_special_instructions 'No special instructions were received'