NaYP~2~O~7~
Hamady, A.; Jouini, T.; Acta Crystallographica Section C 52 (1996) 2949–2951; doi:10.1107/S0108270196009626

data_2005744
_publ_contact_author
;
  Pr. T. Jouini
 D\'epartement de Chimie
 Facult\'e des Sciences
 1060 Campus Universitaire
 Tunis, Tunisia.
;
_publ_section_title
;
 NaYP~2~O~7~
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2949
_journal_page_last               2951
_journal_paper_doi               10.1107/S0108270196009626
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         NaYP2O7
_chemical_formula_structural     NaYP2O7
_chemical_formula_sum            'Na O7 P2 Y'
_chemical_formula_weight         285.84
_chemical_name_systematic
;
 sodium yttrium diphosphate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 110.18(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.004(1)
_cell_length_b                   5.3740(8)
_cell_length_c                   8.691(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      7
_cell_volume                     307.04(8)
_computing_cell_refinement       'CAD4 Express'
_computing_data_collection
'CAD4 Express (Duisenberg 1992; Macicek & Yordanov 1992)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ATOMS (Dowty, 1993), ORTEP (Johnson, 1965)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'CAD4 diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            589
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0.94
_diffrn_standards_interval_count 400
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    10.073
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_type
'empirical via \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.092
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.431
_refine_diff_density_min         -0.875
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.10(4)
_refine_ls_extinction_coef       0.003(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.087
_refine_ls_goodness_of_fit_obs   1.159
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         553
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.086
_refine_ls_restrained_S_obs      1.157
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_obs          0.0425
_refine_ls_shift/esd_max         0.011
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0255P)^2^+4.4700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1023
_refine_ls_wR_factor_obs         0.0910
_reflns_number_observed          399
_reflns_number_total             553
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            br1148.cif
_cod_data_source_block           aly15
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0255P)^2^+4.4700P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0255P)^2^+4.4700P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        307.04(7)
_cod_original_sg_symbol_Hall     'P 2y1 '
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2005744