M<sub>4</sub>LiBe<sub>4</sub>P<sub>7</sub>O<sub>24</sub> and M<sub>4</sub>Li(Li<sub>3</sub>P)P<sub>7</sub>O<sub>24</sub> (M = Cs, Rb): deep-ultraviolet nonlinear-optical phosphates with a tetrahedra-substituted paracelsian-like framework.
Chen, Yi-Gang; Yang, Chunyu; Wang, Fang; Guo, Yao; Jiang, Xingxing; Zhang, Xian-Ming; Chemical communications (Cambridge, England) 56 (2020) 8639–8642; doi:10.1039/d0cc03159c

data_7126740
_publ_section_title
;
 M<sub>4</sub>LiBe<sub>4</sub>P<sub>7</sub>O<sub>24</sub> and
 M<sub>4</sub>Li(Li<sub>3</sub>P)P<sub>7</sub>O<sub>24</sub> (M = Cs, Rb):
 deep-ultraviolet nonlinear-optical phosphates with a
 tetrahedra-substituted paracelsian-like framework.
;
_journal_issue                   61
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8639
_journal_page_last               8642
_journal_paper_doi               10.1039/d0cc03159c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'Be4 Li O24 P7 Rb4'
_chemical_formula_sum            'Be4 Li O24 P7 Rb4'
_chemical_formula_weight         985.65
_space_group_crystal_system      orthorhombic
_space_group_IT_number           17
_space_group_name_Hall           'P 2c 2'
_space_group_name_H-M_alt        'P 2 2 21'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_audit_creation_date             2019-12-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-06-17 deposited with the CCDC.	2020-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8805(4)
_cell_length_b                   12.9118(4)
_cell_length_c                   12.9447(4)
_cell_measurement_reflns_used    33431
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.0580
_cell_measurement_theta_min      2.5020
_cell_volume                     2152.84(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33431
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.428
_diffrn_reflns_theta_min         3.147
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    9.674
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.041
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details
;
 Flack x determined using 1872 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(3)
_refine_ls_extinction_coef       0.00530(16)
_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   1.049
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0266
_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^)+(0.0216P)^2^+0.9059P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0500
_refine_ls_wR_factor_ref         0.0524
_reflns_Friedel_coverage         0.732
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.896
_reflns_number_gt                4922
_reflns_number_total             5550
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc03159c2.cif
_cod_data_source_block           RbLiBePO
_cod_depositor_comments
'Adding full bibliography for 7126739--7126740.cif.'
_cod_database_code               7126740
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'