Structural characterisation and optical properties of new alkaline earth phosphate CaMg(P<sub>4</sub>O<sub>12</sub>) and alkaline alumophosphate Cs<sub>3</sub>Al<sub>4</sub>(PO<sub>4</sub>)<sub>5</sub>.
Abudoureheman, Maierhaba; Lv, Jia; Zhu, Menglin; Chen, Hongheng; Wei, Bo; Jin, Lijun; Jing, Qun; Chen, Zhaohui; Dalton transactions (Cambridge, England : 2003) 53 (2024) 12560–12566; doi:10.1039/d4dt01446d

data_7716499
_publ_section_title
;
 Structural characterisation and optical properties of new alkaline earth
 phosphate CaMg(P<sub>4</sub>O<sub>12</sub>) and alkaline alumophosphate
 Cs<sub>3</sub>Al<sub>4</sub>(PO<sub>4</sub>)<sub>5</sub>.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12560
_journal_page_last               12566
_journal_paper_doi               10.1039/d4dt01446d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'Ca Mg O12 P4'
_chemical_formula_sum            'Ca Mg O12 P4'
_chemical_formula_weight         380.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-01
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-02-08 deposited with the CCDC.	2024-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.149(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0630(14)
_cell_length_b                   8.6395(10)
_cell_length_c                   9.8621(12)
_cell_measurement_reflns_used    895
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.74
_cell_measurement_theta_min      3.24
_cell_volume                     906.25(19)
_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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0770
_diffrn_reflns_av_unetI/netI     0.0721
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3889
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.118
_diffrn_reflns_theta_max         25.118
_diffrn_reflns_theta_min         3.038
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.538
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6223
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0774 before and 0.0626 after correction.
The Ratio of minimum to maximum transmission is 0.8351.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.787
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       0.0021(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0220P)^2^+5.9428P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0865
_reflns_Friedel_coverage         0.000
_reflns_number_gt                578
_reflns_number_total             802
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01446d2.cif
_cod_data_source_block           1023
_cod_depositor_comments
'Adding full bibliography for 7716499--7716500.cif.'
_cod_database_code               7716499
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.861
_shelx_estimated_absorpt_t_min   0.837
_olex2_refinement_description
;
;
_shelx_res_checksum              22098
_shelx_hkl_checksum              35333
_olex2_submission_special_instructions 'No special instructions were received'