The mixed-metal nitridophosphate Na~3~TiN(PO~3~)~3~
Igor V. Zatovsky; Tatyana V. Vorobjova; Konstantin V. Domasevitch; Ivan V. Ogorodnyk; Nikolay S. Slobodyanik; Acta Crystallographica Section E 62 (2006) i32–i34; doi:10.1107/S1600536806002376

data_2208068
_publ_section_title
;
 The mixed-metal nitridophosphate Na~3~TiN(PO~3~)~3~
;
_journal_coeditor_code           HB2002
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i32
_journal_page_last               i34
_journal_paper_doi               10.1107/S1600536806002376
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Na3 Ti N (P O3)3'
_chemical_formula_moiety         'N O9 P3 Ti, 3(Na)'
_chemical_formula_sum            'N Na3 O9 P3 Ti'
_chemical_formula_weight         367.79
_chemical_name_systematic
;
trisodium titanium nitride tris(phosphate)
;
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4984(10)
_cell_length_b                   9.4984(10)
_cell_length_c                   9.4984(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3.03
_cell_volume                     856.94(16)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'PROFIT (Streltsov & Zavodnik, 1989)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled \w/2\q'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1209
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 122
_diffrn_standards_interval_time  49
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.75
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Alcock, 1970)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.851
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tetrahedron
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.516
_refine_ls_abs_structure_details 'Flack (1983), xxx Friedel pairs'
_refine_ls_abs_structure_Flack   0.11(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0319P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0785
_reflns_number_gt                338
_reflns_number_total             409
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2002.cif
_cod_data_source_block           I
_cod_database_code               2208068