K~3~Nb~3~Ti~2~O~11~F~4~
Ladjeroud, Z.; Balegroune, F.; Guehria, A.; Benziada, L.; Triki, S.; Acta Crystallographica Section C 51 (1995) 2459–2461; doi:10.1107/S0108270195007980

data_2004310
_publ_section_title
;
 K~3~Nb~3~Ti~2~O~11~F~4~
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2459
_journal_page_last               2461
_journal_paper_doi               10.1107/S0108270195007980
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'F4 K3 Nb3 O11 Ti2'
_chemical_formula_weight         743.8
_space_group_IT_number           127
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2ab'
_symmetry_space_group_name_H-M   'P 4/m b m'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.582(2)
_cell_length_b                   12.582(2)
_cell_length_c                   3.937(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      13.5
_cell_measurement_theta_min      7
_cell_volume                     623.3(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '   \q-2\q'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1016
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.89
_exptl_absorpt_correction_T_max  0.51
_exptl_absorpt_correction_T_min  0.22
_exptl_absorpt_correction_type   'empirique (Walker & Stuart, 1983)'
_exptl_crystal_colour            incolore
_exptl_crystal_density_diffrn    3.964
_exptl_crystal_density_meas      3.94(2)
_exptl_crystal_description       prismatique
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.983
_refine_diff_density_min         -2.884
_refine_ls_extinction_coef       2.519E-7
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   2.136
_refine_ls_number_parameters     42
_refine_ls_number_reflns         343
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s(I)^2^+(0.06F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.072
_reflns_number_observed          406
_reflns_number_total             544
_reflns_observed_criterion       I>6\s(I)
_cod_data_source_file            pa1178.cif
_cod_data_source_block           pa1178a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
4F~o~^2^/[\s(I)^2^+(0.06F~o~^2^)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F~o~^2^/[\s(I)^2^+(0.06F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        623.0(10)
_cod_original_formula_sum        'K3 Nb3 Ti2 F4 O11'
_cod_database_code               2004310