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_7704073
_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         'C6 H12 N O6 P Zn'
_chemical_formula_sum            'C6 H12 N O6 P Zn'
_chemical_formula_weight         290.51
_space_group_crystal_system      orthorhombic
_space_group_IT_number           73
_space_group_name_Hall           '-I 2b 2c'
_space_group_name_H-M_alt        'I b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-12-25
_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            16
_cell_length_a                   8.72446(14)
_cell_length_b                   22.3339(4)
_cell_length_c                   20.8612(3)
_cell_measurement_reflns_used    3453
_cell_measurement_temperature    294(3)
_cell_measurement_theta_max      72.7210
_cell_measurement_theta_min      4.2440
_cell_volume                     4064.83(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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      294(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -53.00  31.00   1.00    4.41    --  -36.54  57.00   0.00   84
  2  \w    -63.00  31.00   1.00    4.41    --  -36.54  77.00 -90.00   94
  3  \w   -105.00 -52.00   1.00    4.41    --  -36.54-156.00 -74.00   53
  4  \w     23.00  90.00   1.00    4.41    --   36.54-125.00-180.00   67
  5  \w     41.00 125.00   1.00   17.63    --  108.71 -53.00 -47.00   84
  6  \w     91.00 176.00   1.00   17.63    --  108.71  61.00 120.00   85
  7  \w     39.00  95.00   1.00   17.63    --  108.71 -94.00-120.00   56
  8  \w     49.00 102.00   1.00   17.63    --  108.71 -94.00 120.00   53
  9  \w     59.00  99.00   1.00   17.63    --  108.71 -61.00-150.00   40
 10  \w     46.00 100.00   1.00   17.63    --  108.71-111.00  90.00   54
;
_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_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1026805000
_diffrn_orient_matrix_UB_12      0.0374709000
_diffrn_orient_matrix_UB_13      -0.0447191000
_diffrn_orient_matrix_UB_21      0.0470483000
_diffrn_orient_matrix_UB_22      -0.0572925000
_diffrn_orient_matrix_UB_23      -0.0361613000
_diffrn_orient_matrix_UB_31      -0.1357103000
_diffrn_orient_matrix_UB_32      0.0085238000
_diffrn_orient_matrix_UB_33      -0.0463280000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5625
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.005
_diffrn_reflns_theta_max         67.005
_diffrn_reflns_theta_min         3.959
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.005
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_description       prism
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0517
_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^)+(0.1034P)^2^+5.1484P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1422
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1673
_reflns_number_total             1819
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00966k2.cif
_cod_data_source_block           h1-105-4
_cod_depositor_comments
'Adding full bibliography for 7704073--7704074.cif.'
_cod_original_cell_volume        4064.84(10)
_cod_database_code               7704073
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.380
_shelx_estimated_absorpt_t_min   0.252
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
2.c Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_shelx_res_checksum              69055
_olex2_date_sample_data_collection 2019-03-19
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.825
_oxdiff_exptl_absorpt_empirical_full_min 0.640