Rb~3~Ti~2~(TiO)(PO~4~)~3~P~2~O~7~: A new non-centrosymmetric titanyl phosphate
Duhlev, R.; Acta Crystallographica Section C 50 (1994) 1523–1525; doi:10.1107/S010827019400079X

data_2010096
_publ_section_title
;
 Rb~3~Ti~2~(TiO)(PO~4~)~3~P~2~O~7~: A new non-centrosymmetric titanyl
 phosphate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1523
_journal_page_last               1525
_journal_paper_doi               10.1107/S010827019400079X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'O20 P5 Rb3 Ti3'
_chemical_formula_weight         874.90
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   18.281(2)
_cell_length_b                   6.2932(7)
_cell_length_c                   14.773(2)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      17
_cell_volume                     1699.6(4)
_diffrn_measurement_device       'Stoe Stadi-4'
_diffrn_measurement_method       2\q-\w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11014
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        8
_diffrn_standards_interval_time  50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.03
_exptl_absorpt_correction_T_max  0.1626
_exptl_absorpt_correction_T_min  0.0624
_exptl_absorpt_correction_type   'empirical (\y scan of 16 reflections)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.42
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.87
_refine_diff_density_min         -0.53
_refine_ls_extinction_coef       219(9)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_number_parameters     273
_refine_ls_number_reflns         2519
_refine_ls_R_factor_obs          0.0331
_refine_ls_shift/esd_max         0.006
_refine_ls_structure_factor_coef F
_refine_ls_wR_factor_obs         0.0344
_reflns_number_observed          2519
_reflns_number_total             4114
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            du1071.cif
_cod_data_source_block           du1071_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room' was changed to '295(2)'
- the room/ambient temperature average [293;298] in Kelvins(K) was
taken.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room' was changed to '295(2)'
- the room/ambient temperature average [293;298] in Kelvins(K) was
taken.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1699.6(6)
_cod_database_code               2010096