Na<sub>3</sub>Ca<sub>4</sub>(TeO<sub>3</sub>)(PO<sub>4</sub>)<sub>3</sub>: a new noncentrosymmetric tellurite phosphate with fascinating multimember-ring architectures and intriguing nonlinear optical performance.
Li, Zhuang; Zhang, Shengzi; Yin, Wenlong; Lin, Zheshuai; Yao, Jiyong; Wu, Yicheng; Dalton transactions (Cambridge, England : 2003) 47 (2018) 17198–17201; doi:10.1039/c8dt04354j

data_7048174
_publ_section_title
;
 Na<sub>3</sub>Ca<sub>4</sub>(TeO<sub>3</sub>)(PO<sub>4</sub>)<sub>3</sub>:
 a new noncentrosymmetric tellurite phosphate with fascinating
 multimember-ring architectures and intriguing nonlinear optical
 performance.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17198
_journal_page_last               17201
_journal_paper_doi               10.1039/c8dt04354j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         '0.5(Ca8 Na6 O30 P6 Te2)'
_chemical_formula_sum            'Ca4 Na3 O15 P3 Te'
_chemical_formula_weight         689.80
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_atom_sites_solution_primary     direct
_audit_creation_date             2018-10-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-10-26 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.7110(3)
_cell_length_b                   10.7110(3)
_cell_length_c                   6.8995(3)
_cell_measurement_reflns_used    6941
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.3020
_cell_measurement_theta_min      3.6440
_cell_volume                     685.50(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.959
_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  0.0296
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7380
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.350
_diffrn_reflns_theta_min         3.680
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.197
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53809
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.039
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.223
_refine_ls_abs_structure_details
;
 Flack x determined using 407 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(12)
_refine_ls_extinction_coef       0.042(4)
_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   1.196
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         896
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.081
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+15.3099P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.0965
_reflns_Friedel_coverage         0.836
_reflns_Friedel_fraction_full    0.955
_reflns_Friedel_fraction_max     0.958
_reflns_number_gt                896
_reflns_number_total             896
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04354j2.cif
_cod_data_source_block           007
_cod_depositor_comments          'Adding full bibliography for 7048174.cif.'
_cod_original_cell_volume        685.50(5)
_cod_database_code               7048174
_shelxl_version_number           2014-3
_olex2_refinement_description
;
;
_shelx_res_checksum              6955
_olex2_submission_special_instructions 'No special instructions were received'