Reinvestigation of Na~3~P based on single-crystal data
Yongkwan Dong; Francis J. DiSalvo; Acta Crystallographica Section E 61 (2005) i223–i224; doi:10.1107/S1600536805031168

data_2207375
_publ_section_title
;
 Reinvestigation of Na~3~P based on single-crystal data
;
_journal_coeditor_code           WM6094
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i223
_journal_page_last               i224
_journal_paper_doi               10.1107/S1600536805031168
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Na3 P'
_chemical_formula_structural     'Na3 P'
_chemical_formula_sum            'Na3 P'
_chemical_formula_weight         99.94
_chemical_name_systematic
;
Trisodium phosphide
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   4.9512(5)
_cell_length_b                   4.9512(5)
_cell_length_c                   8.7874(13)
_cell_measurement_reflns_used    196
_cell_measurement_temperature    165.00(10)
_cell_measurement_theta_max      40.182
_cell_measurement_theta_min      3.248
_cell_volume                     186.56(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      165.00(10)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1495
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.18
_diffrn_reflns_theta_min         4.64
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             96
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.487
_refine_ls_extinction_coef       0.16(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0321P)^2^+0.2162P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                115
_reflns_number_total             155
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm6094.cif
_cod_data_source_block           I
_cod_database_code               2207375
_cod_database_fobs_code          2207375