M2Al2Ti(PO4)4 (M = Rb, Cs): synthesis and optical property investigation of two titanium phosphates with a dissimilar structural configuration
Baiheti, Tuohetijiang; Ababaike, Mairihaba; Wumaier, Salamaiti; Wang, Shutong; New Journal of Chemistry 49 (2025) 17694–17700; doi:10.1039/D5NJ03072B

data_7063999
_publ_section_title
;
 M2Al2Ti(PO4)4 (M = Rb, Cs): synthesis and optical property investigation
 of two titanium phosphates with a dissimilar structural configuration
;
_journal_issue                   40
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17694
_journal_page_last               17700
_journal_paper_doi               10.1039/D5NJ03072B
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'Al2 Cs2 O16 P4 Ti'
_chemical_formula_sum            'Al2 Cs2 O16 P4 Ti'
_chemical_formula_weight         747.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-01-11 deposited with the CCDC.	2025-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                75.671(3)
_cell_angle_beta                 88.906(3)
_cell_angle_gamma                87.669(3)
_cell_formula_units_Z            2
_cell_length_a                   8.2316(5)
_cell_length_b                   10.0169(6)
_cell_length_c                   10.2069(7)
_cell_measurement_reflns_used    4307
_cell_measurement_temperature    300.0
_cell_measurement_theta_max      27.29
_cell_measurement_theta_min      2.55
_cell_volume                     814.72(9)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19756
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.556
_diffrn_reflns_theta_min         2.059
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.508
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6303
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0907 before and 0.0668 after correction.
The Ratio of minimum to maximum transmission is 0.8454.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.047
_exptl_crystal_description       block
_exptl_crystal_F_000             692
_refine_diff_density_max         1.713
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.187
_refine_ls_extinction_coef       0.0015(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0400P)^2^+0.8915P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0979
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3030
_reflns_number_total             3747
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj03072b2.cif
_cod_data_source_block           666
_cod_depositor_comments
'Adding full bibliography for 7063999--7064000.cif.'
_cod_database_code               7063999
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
;
_shelx_res_checksum              17331
_olex2_submission_special_instructions 'No special instructions were received'