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_7064000
_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 O16 P4 Rb2 Ti'
_chemical_formula_sum            'Al2 O16 P4 Rb2 Ti'
_chemical_formula_weight         652.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_primary     dual
_audit_creation_date             2023-07-04
_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                90
_cell_angle_beta                 95.684(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.1206(17)
_cell_length_b                   5.2310(4)
_cell_length_c                   7.8105(7)
_cell_measurement_reflns_used    1630
_cell_measurement_temperature    156.0
_cell_measurement_theta_max      27.476
_cell_measurement_theta_min      3.287
_cell_volume                     736.71(11)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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      156.0
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2623
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         2.259
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    7.785
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5956
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.942
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_refine_diff_density_max         0.882
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         932
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0320P)^2^+2.0484P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0952
_reflns_Friedel_coverage         0.000
_reflns_number_gt                718
_reflns_number_total             932
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj03072b2.cif
_cod_data_source_block           66
_cod_depositor_comments
'Adding full bibliography for 7063999--7064000.cif.'
_cod_database_code               7064000
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Others
 Fixed Sof: Rb1(0.015) Rb2(0.485)
;
_shelx_res_checksum              15455
_olex2_submission_special_instructions 'No special instructions were received'