High anhydrous proton conductivity and a smart proton transportation approach of a sulfate coordination polymer.
Zhao, Xing; Wang, Jiasheng; Li, Bo; Zhang, Man; Zhang, Jingping; Dalton transactions (Cambridge, England : 2003) 53 (2024) 2471–2474; doi:10.1039/d3dt04125e

data_7715022
_publ_section_title
;
 High anhydrous proton conductivity and a smart proton transportation
 approach of a sulfate coordination polymer.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2471
_journal_page_last               2474
_journal_paper_doi               10.1039/d3dt04125e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'Co O8 S2, C2 H7 N, C2 H8 N'
_chemical_formula_sum            'C4 H15 Co N2 O8 S2'
_chemical_formula_weight         342.23
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-01-14
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_cell_angle_alpha                63.608(18)
_cell_angle_beta                 65.118(16)
_cell_angle_gamma                89.965(14)
_cell_formula_units_Z            2
_cell_length_a                   9.1050(13)
_cell_length_b                   9.1429(17)
_cell_length_c                   9.4395(17)
_cell_measurement_reflns_used    1623
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      75.2910
_cell_measurement_theta_min      5.5200
_cell_volume                     621.5(2)
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6501
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details
;
  1 omega  -46.00   21.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5000   37.0000  -30.0000 67

  2 omega  -49.00    7.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5000   37.0000 -180.0000 56

  3 omega   28.00   81.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       41.6838 -125.0000 -120.0000 53

  4 omega   40.00   77.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000  -90.0000 37

  5 omega   41.00   89.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000  -30.0000 48

  6 omega   58.00   89.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000   30.0000 31

  7 omega   44.00   97.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000  120.0000 53

  8 omega   90.00  116.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -111.0000   60.0000 26

  9 omega  113.00  139.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -157.0000  -24.0000 26

 10 omega   47.00  116.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -111.0000    0.0000 69

 11 omega   44.00   81.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -157.0000  -24.0000 37

 12 omega   37.00  136.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000    0.0000 99

 13 omega   89.00  177.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000  150.0000 88

 14 omega  124.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  111.0000    0.0000 54

 15 omega  116.00  141.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  178.0000  -60.0000 25

 16 omega   86.00  147.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  178.0000   30.0000 61

 17 omega   90.00  178.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000   90.0000 88

 18 omega   95.00  167.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000 -150.0000 72

 19 omega   39.00  116.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -111.0000 -180.0000 77

 20 omega   28.00   95.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       41.6838 -125.0000   60.0000 67

 21 omega -104.00  -78.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5000 -157.0000  -24.0000 26

 22 omega -127.00    5.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5000    0.0000  150.0000 132
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0485532000
_diffrn_orient_matrix_UB_12      0.1820653000
_diffrn_orient_matrix_UB_13      -0.0437139000
_diffrn_orient_matrix_UB_21      0.1817983000
_diffrn_orient_matrix_UB_22      0.0108350000
_diffrn_orient_matrix_UB_23      -0.1223468000
_diffrn_orient_matrix_UB_31      -0.0362148000
_diffrn_orient_matrix_UB_32      0.0639013000
_diffrn_orient_matrix_UB_33      -0.1602979000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0829
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4920
_diffrn_reflns_theta_full        76.61
_diffrn_reflns_theta_max         76.61
_diffrn_reflns_theta_min         5.50
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    14.315
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47301
_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            purple
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         5.167
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.354
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.346
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.346
_refine_ls_R_factor_all          0.1383
_refine_ls_R_factor_gt           0.1195
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3356
_refine_ls_wR_factor_ref         0.3569
_reflns_number_gt                1879
_reflns_number_total             2529
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3dt04125e1.cif
_cod_data_source_block           bli4-4-cor
_cod_depositor_comments          'Adding full bibliography for 7715022.cif.'
_cod_original_cell_volume        621.53(19)
_cod_database_code               7715022
_chemical_oxdiff_formula         'C16 H32 N3 O2 S2 Co2'
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H2(0.045) H1A(0.049) H1B(0.049) H2A(0.102) H2B(0.102) H2C(0.102)
 H1C(0.118) H1D(0.118) H1E(0.118) H3A(0.131) H3B(0.131) H3C(0.131) H4A(0.207)
 H4B(0.207) H4C(0.207)
 Fixed X: H2(0.7413) H1A(0.1454) H1B(0.2427) H2A(0.2561) H2B(0.3451)
 H2C(0.1664) H1C(0.0368) H1D(-0.0655) H1E(-0.0367) H3A(0.7962) H3B(0.6954)
 H3C(0.8642) H4A(0.5539) H4B(0.4825) H4C(0.4489)
 Fixed Y: H2(0.4732) H1A(-0.1856) H1B(-0.0432) H2A(0.1206) H2B(-0.0277) H2C(-
 0.042) H1C(0.0903) H1D(-0.0422) H1E(-0.094) H3A(0.2148) H3B(0.1563)
 H3C(0.2908) H4A(0.2807) H4B(0.4241) H4C(0.2468)
 Fixed Z: H2(0.0723) H1A(1.2729) H1B(1.0949) H2A(1.2175) H2B(1.2642)
 H2C(1.4051) H1C(1.1182) H1D(1.322) H1E(1.1764) H3A(0.1169) H3B(0.3219)
 H3C(0.2032) H4A(0.0907) H4B(0.126) H4C(0.2876)
;
_olex2_submission_special_instructions 'No special instructions were received'