Two amino acid-templated metal phosphates: surfactant-thermal synthesis, water stability, and proton conduction.
Huang, Lijuan; Wang, Lei; Zhao, Yan; Huang, Ling; Bi, Jian; Zou, Guohong; Lin, Zhien; Gao, Daojiang; Dalton transactions (Cambridge, England : 2003) 49 (2020) 5440–5444; doi:10.1039/d0dt00966k

data_7704074
_publ_section_title
;
 Two amino acid-templated metal phosphates: surfactant-thermal synthesis,
 water stability, and proton conduction.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5440
_journal_page_last               5444
_journal_paper_doi               10.1039/d0dt00966k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         '0.04(Ga96 O384 P96), F'
_chemical_formula_sum            'C5 H16 F Ga4 N O21 P4'
_chemical_formula_weight         847.95
_space_group_crystal_system      cubic
_space_group_IT_number           226
_space_group_name_Hall           '-F 4a 2 3'
_space_group_name_H-M_alt        'F m -3 c'
_atom_sites_solution_primary     direct
_audit_creation_date             2019-12-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-11 deposited with the CCDC.	2020-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   24.02326(18)
_cell_length_b                   24.02326(18)
_cell_length_c                   24.02326(18)
_cell_measurement_reflns_used    1754
_cell_measurement_temperature    291.00(10)
_cell_measurement_theta_max      72.3330
_cell_measurement_theta_min      5.2000
_cell_volume                     13864.23(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      291.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
  1 omega   23.00   90.00   1.0000    2.2100
omega____ theta____ kappa____ phi______ frames
    -       36.4171 -125.0000  -60.0000 67

  2 omega  -31.00   53.00   1.0000    2.2100
omega____ theta____ kappa____ phi______ frames
    -       36.4171  -57.0000 -120.0000 84

  3 omega   41.00   78.00   1.0000    8.8400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -120.0000 37

  4 omega   92.00  150.00   1.0000    8.8400
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -90.0000 58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0212228000
_diffrn_orient_matrix_UB_12      0.0476398000
_diffrn_orient_matrix_UB_13      0.0373158000
_diffrn_orient_matrix_UB_21      0.0000857000
_diffrn_orient_matrix_UB_22      -0.0394890000
_diffrn_orient_matrix_UB_23      0.0505154000
_diffrn_orient_matrix_UB_31      0.0605189000
_diffrn_orient_matrix_UB_32      0.0167609000
_diffrn_orient_matrix_UB_33      0.0130395000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3145
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.771
_diffrn_reflns_theta_max         66.771
_diffrn_reflns_theta_min         5.208
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.966
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.437
_exptl_crystal_description       block
_exptl_crystal_F_000             9936
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.551
_refine_diff_density_min         -1.152
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         565
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0652
_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^)+(0.1313P)^2^+276.9458P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1827
_refine_ls_wR_factor_ref         0.1855
_reflns_Friedel_coverage         0.000
_reflns_number_gt                532
_reflns_number_total             565
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00966k2.cif
_cod_data_source_block           h1-92-6
_cod_depositor_comments
'Adding full bibliography for 7704073--7704074.cif.'
_cod_original_cell_volume        13864.2(3)
_cod_original_sg_symbol_Hall     '-F 4c 2 3'
_cod_database_code               7704074
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.188
_shelx_estimated_absorpt_t_min   0.124
_reflns_odcompleteness_completeness 99.12
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
;
_shelx_res_checksum              79714
_shelx_fab_checksum              2522
_olex2_date_sample_data_collection 2019-03-06
_olex2_submission_special_instructions 'No special instructions were received'