Proton-conductive coordination polymer glass for solid-state anhydrous proton batteries
Ma, Nattapol; Kosasang, Soracha; Yoshida, Atsushi; Horike, Satoshi; Chemical Science 12 (2021) 5818–5824; doi:10.1039/D1SC00392E

data_1561009
_publ_section_title
;
 Proton-conductive coordination polymer glass for solid-state anhydrous
 proton batteries
;
_journal_issue                   16
_journal_name_full               'Chemical Science'
_journal_page_first              5818
_journal_page_last               5824
_journal_paper_doi               10.1039/D1SC00392E
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'O27 P6 Zn3, C6 N3'
_chemical_formula_sum            'C6 N3 O27 P6 Zn3'
_chemical_formula_weight         928.02
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_primary     dual
_audit_creation_date             2020-08-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-11-17 deposited with the CCDC.	2021-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                115.507(3)
_cell_angle_beta                 99.363(2)
_cell_angle_gamma                99.595(2)
_cell_formula_units_Z            2
_cell_length_a                   7.47650(10)
_cell_length_b                   14.1513(3)
_cell_length_c                   15.0795(4)
_cell_measurement_reflns_used    20877
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.8680
_cell_measurement_theta_min      2.6940
_cell_volume                     1369.63(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
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_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.913
_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    -22.00  71.00   0.50    0.72    --  -18.20  45.00 179.44  186
  2  \w   -107.00 -82.00   0.50    0.72    --  -18.20  45.00 175.45   50
  3  \w    -77.00 -51.00   0.50    0.72    --  -18.20  45.00  60.00   52
  4  \w     17.00  54.00   0.50    0.72    --  -18.20  45.00  60.00   74
  5  \w    -32.00  71.00   0.50    0.72    --  -18.20  45.00   0.00  206
  6  \w   -100.00  71.00   0.50    0.72    --  -18.20  45.00 120.00  342
  7  \w    -56.00  56.00   0.50    0.72    --  -18.20  45.00  30.00  224
  8  \w   -106.00   5.00   0.50    0.72    --  -18.20  45.00 150.00  222
  9  \w     46.00  71.00   0.50    0.72    --  -18.20  45.00 150.00   50
 10  \w     31.00  56.00   0.50    0.72    --  -18.20  45.00  90.00   50
 11  \w   -104.00 -62.00   0.50    0.72    --  -18.20  45.00 179.44   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0280451000
_diffrn_orient_matrix_UB_12      -0.0485241000
_diffrn_orient_matrix_UB_13      -0.0114264000
_diffrn_orient_matrix_UB_21      -0.0949137000
_diffrn_orient_matrix_UB_22      -0.0308610000
_diffrn_orient_matrix_UB_23      -0.0244274000
_diffrn_orient_matrix_UB_31      0.0123617000
_diffrn_orient_matrix_UB_32      -0.0033200000
_diffrn_orient_matrix_UB_33      -0.0468054000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28213
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.863
_diffrn_reflns_theta_min         2.745
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.073
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.250
_exptl_crystal_description       prism
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         8569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0259P)^2^+4.4195P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0851
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8116
_reflns_number_total             8569
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc00392e2.cif
_cod_data_source_block           exp_2068
_cod_depositor_comments          'Adding full bibliography for 1561009.cif.'
_cod_original_cell_volume        1369.63(6)
_cod_database_code               1561009
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'Zn3 P6 O27 N3'
_chemical_oxdiff_usercomment     -173dC
_shelx_estimated_absorpt_t_max   0.862
_shelx_estimated_absorpt_t_min   0.578
_reflns_odcompleteness_completeness 98.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.97
_olex2_refinement_description
;
;
_shelx_res_checksum              15464
_shelx_hkl_checksum              77033
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.215
_oxdiff_exptl_absorpt_empirical_full_min 0.848