NaTiOPO~4~ and KTiOPO~4~ at 110 K
Dahaoui, Slimane; Hansen, Niels K.; Menaert, Bertrand; Acta Crystallographica, Section C: Crystal Structure Communications 53 (1997) 1173–1176; doi:10.1107/s0108270197004265

data_1008808
_publ_section_title
;
 NaTiOPO~4~ and KTiOPO~4~ at 110 K
;
_journal_coden_ASTM              ACSCEE
_journal_coeditor_code           du1171
_journal_issue                   9
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              1173
_journal_page_last               1176
_journal_paper_doi               10.1107/s0108270197004265
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'K Ti O P O4'
_chemical_formula_structural     'K (Ti O) (P O4)'
_chemical_formula_sum            'K O5 P Ti'
_chemical_formula_weight         197.97
_chemical_name_common            'Potassium titanyl phosphate'
_chemical_name_systematic        'Potassium oxotitanium phosphate(V)'
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.7982(9)
_cell_length_b                   6.3937(7)
_cell_length_c                   10.5853(9)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    110(3)
_cell_measurement_theta_max      33
_cell_measurement_theta_min      19
_cell_volume                     866.20(10)
_computing_cell_refinement       'CAD4 Software'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'DREAR (Blessing, 1987)'
_computing_molecular_graphics    'CRIC (Boudias & Monceau, 1994)'
_computing_structure_refinement  'MOLLY (Hansen & Coppens, 1978)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      110(3)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56087
_diffrn_reflns_av_R_equivalents  0.0123
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -12
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_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.65
_exptl_absorpt_correction_T_max  0.732
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.037
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Sphere
_exptl_crystal_size_rad          0.13
_refine_diff_density_max         .170
_refine_diff_density_min         -.150
_refine_ls_extinction_coef       993.(11)
_refine_ls_extinction_method
'Isotropic type I Lorentzian  (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_obs   1.00
_refine_ls_matrix_type           full
_refine_ls_number_constraints    8
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4762
_refine_ls_R_factor_all          0.0123
_refine_ls_R_factor_obs          0.0123
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     '1/[\s^2^(F^2^) + (0.008F^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0119
_reflns_number_observed          6402
_reflns_number_total             7056
_reflns_observed_criterion       I>3\s(I)
_cod_duplicate_entry             2006468
_cod_data_source_file            du1171.cif
_cod_data_source_block           2
_cod_original_formula_sum        'K Ti O P O4'
_cod_database_code               1008808
_cod_database_fobs_code          2006468