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_7232127
_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 Rb0.94 Ta0.06 Ti0.94'
_chemical_formula_weight         247.31
_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
;
2018-11-14 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                   12.9604(18)
_cell_length_b                   6.4988(9)
_cell_length_c                   10.5705(15)
_cell_measurement_reflns_used    2673
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.14
_cell_volume                     890.3(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON100'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5857
_diffrn_reflns_point_group_measured_fraction_full 0.934
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.710
_diffrn_reflns_theta_min         3.144
_exptl_absorpt_coefficient_mu    13.802
_exptl_absorpt_correction_T_max  0.442
_exptl_absorpt_correction_T_min  0.371
_exptl_absorpt_correction_type   'multi-scan semiempirical from equivalents'
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_density_diffrn    3.690
_exptl_crystal_description       block
_exptl_crystal_F_000             919
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         3.462
_refine_diff_density_min         -1.476
_refine_diff_density_rms         0.326
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.11(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         1929
_refine_ls_number_restraints     448
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0937P)^2^+6.0336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.1588
_reflns_Friedel_coverage         0.747
_reflns_Friedel_fraction_full    0.860
_reflns_Friedel_fraction_max     0.832
_reflns_number_gt                1736
_reflns_number_total             1929
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01724g2.cif
_cod_data_source_block           170329a
_cod_depositor_comments
'Adding full bibliography for 7232127--7232128.cif.'
_cod_database_code               7232127
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.370
_shelx_estimated_absorpt_t_max   0.445
_shelx_res_checksum              68247