Enhanced proton conductivity in a layered coordination polymer.
Mendes, Ricardo F.; Barbosa, Paula; Domingues, Eddy M.; Silva, Patrícia; Figueiredo, Filipe; Almeida Paz, Filipe A.; Chemical science 11 (2020) 6305–6311; doi:10.1039/d0sc01762k

data_1558113
_publ_section_title
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 Enhanced proton conductivity in a layered coordination polymer.
;
_journal_issue                   24
_journal_name_full               'Chemical science'
_journal_page_first              6305
_journal_page_last               6311
_journal_paper_doi               10.1039/d0sc01762k
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C6 H20.8 Gd2 N2 O19.4 P6'
_chemical_formula_weight         931.77
_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
_audit_creation_date             '26 February 2019'
_audit_creation_method           'SHELXL-2018/3, manual editing plus enCIFer'
_audit_update_record
;
2019-10-18 deposited with the CCDC.	2020-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                98.371(7)
_cell_angle_beta                 106.552(6)
_cell_angle_gamma                90.234(6)
_cell_formula_units_Z            2
_cell_length_a                   9.7560(17)
_cell_length_b                   10.186(2)
_cell_length_c                   12.840(3)
_cell_measurement_reflns_used    7109
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.42
_cell_volume                     1208.7(4)
_computing_cell_refinement       'SAINT V8.37a   (Bruker, 2015)'
_computing_data_collection       'APEX3 2016.9-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37a   (Bruker, 2015)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.868
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_device_type  'Bruker D8 QUEST '
_diffrn_measurement_method       '\w / \f scans'
_diffrn_radiation_monochromator  'Multi-layer X-ray mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1012
_diffrn_reflns_av_unetI/netI     0.1165
_diffrn_reflns_Laue_measured_fraction_full 0.868
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13319
_diffrn_reflns_point_group_measured_fraction_full 0.868
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.339
_diffrn_reflns_theta_min         3.639
_diffrn_source                   'Sealed tube'
_exptl_absorpt_coefficient_mu    5.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
  SADABS-2016/2
  Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
  J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.560
_exptl_crystal_description       Plate
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.040
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_exptl_transmission_factor_min   0.0565
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_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.1526
_refine_ls_R_factor_gt           0.1075
_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^)+(0.0205P)^2^+261.3456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2641
_refine_ls_wR_factor_ref         0.2833
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2578
_reflns_number_total             3814
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc01762k2.cif
_cod_data_source_block           2sc
_cod_depositor_comments
;Adding full bibliography for 1558113.cif.

 Adding full bibliography for 1558113.cif.
;
_cod_original_cell_volume        1208.6(4)
_cod_original_formula_sum        'C6 H20.80 Gd2 N2 O19.40 P6'
_cod_database_code               1558113
_shelx_estimated_absorpt_t_min   0.649
_shelx_estimated_absorpt_t_max   0.891
_exptl_absorpt_special_details
;
?
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_shelx_res_checksum              22899