La Phase Monoclinique Li~2~Nb~0,5~In~1,5~(PO~4~)~3~
Cieren, X.; Jaulmes, S.; Angenault, J.; Couturier, J. C.; Quarton, M.; Acta Crystallographica Section C 52 (1996) 2967–2969; doi:10.1107/S0108270196008153

data_2005763
_publ_section_title
;
 La Phase Monoclinique Li~2~Nb~0,5~In~1,5~(PO~4~)~3~
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2967
_journal_page_last               2969
_journal_paper_doi               10.1107/S0108270196008153
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'Li2 Nb0.5 In1.5 (P O4)3'
_chemical_formula_moiety         'Li2 In1.5 Nb0.5 (P O4 )3'
_chemical_formula_sum            'In1.5 Li2 Nb0.5 O12 P3'
_chemical_formula_weight         517.48
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90.13(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.648(2)
_cell_length_b                   8.8428(7)
_cell_length_c                   12.316(2)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293
_cell_measurement_theta_max      13.8
_cell_measurement_theta_min      4.6
_cell_volume                     941.8(3)
_diffrn_measurement_device       'Syntex Nicolet P3F'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2884
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_count 60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.767
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   'analytique (Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            incolore
_exptl_crystal_density_diffrn    3.649
_exptl_crystal_density_meas      3.59(6)
_exptl_crystal_density_method    pycnometrie
_exptl_crystal_description       'plaquette allong\'ee'
_exptl_crystal_size_max          0.066
_exptl_crystal_size_mid          0.031
_exptl_crystal_size_min          0.014
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.86
_refine_ls_extinction_coef       'g = 0.77(7) x 10^-6^'
_refine_ls_extinction_method     'Becker & Coppens (1975)'
_refine_ls_goodness_of_fit_obs   25.9
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2884
_refine_ls_R_factor_obs          0.0527
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0525
_reflns_number_observed          2884
_reflns_number_total             2884
_reflns_observed_criterion       F>=0
_cod_data_source_file            du1158.cif
_cod_data_source_block           du1158a
_cod_depositor_comments
;
Added _atom_site_type_symbol and _atom_site_occupancy to
the atoms loop to complete the structure as from the reference

Luca Lutterotti  3/5/2013

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/\s(F)' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 1/\s(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas
;
_cod_original_cell_volume        941.9(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005763