Single crystal structure and optical properties of nonlinear optical crystal Rb0.94Ti0.94Ta0.06OPO4
Li, Ziqing; Zhu, Pengfei; Chen, Yang; Ji, Nianjing; Liu, Jian; Duan, Xiulan; Jiang, Huaidong; CrystEngComm 21 (2019) 1570–; doi:10.1039/C8CE01724G

data_7232128
_publ_section_title
;
 Single crystal structure and optical properties of nonlinear optical
 crystal Rb0.94Ti0.94Ta0.06OPO4
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1570
_journal_paper_doi               10.1039/C8CE01724G
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'O5 P Rb0.9 Ta0.1 Ti0.9'
_chemical_formula_weight         249.06
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-11-10 deposited with the CCDC.
2018-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.9584(18)
_cell_length_b                   6.4968(9)
_cell_length_c                   10.5615(15)
_cell_measurement_reflns_used    3087
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      70.27
_cell_measurement_theta_min      36.97
_cell_volume                     889.2(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'BRUKER SMART APEXII'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3815
_diffrn_reflns_point_group_measured_fraction_full 0.844
_diffrn_reflns_point_group_measured_fraction_max 0.819
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.265
_diffrn_reflns_theta_min         6.833
_exptl_absorpt_coefficient_mu    34.068
_exptl_absorpt_correction_T_max  0.199
_exptl_absorpt_correction_T_min  0.149
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    3.721
_exptl_crystal_description       block
_exptl_crystal_F_000             923
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         5.638
_refine_diff_density_min         -3.334
_refine_diff_density_rms         0.833
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.75(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         1389
_refine_ls_number_restraints     568
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.1180
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+266.0336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3064
_refine_ls_wR_factor_ref         0.3065
_reflns_Friedel_coverage         0.600
_reflns_Friedel_fraction_full    0.680
_reflns_Friedel_fraction_max     0.651
_reflns_number_gt                1384
_reflns_number_total             1389
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01724g2.cif
_cod_data_source_block           Pna21
_cod_depositor_comments
'Adding full bibliography for 7232127--7232128.cif.'
_cod_original_formula_sum        'O5 P Rb0.90 Ta0.10 Ti0.90'
_cod_database_code               7232128
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.149
_shelx_estimated_absorpt_t_max   0.199
_shelx_res_checksum              18868