Insights into the Dynamics of Grotthuss Mechanism in a Proton-Conducting ChiralbioMOF
Grancha, Thais; Ferrando-Soria, Jesús; Cano, Joan; Amorós, Pedro; Seoane, Beatriz; Gascon, Jorge; Bazaga-García, Montse; Losilla, Enrique R.; Cabeza, Aurelio; Armentano, Donatella; Pardo, Emilio; Chemistry of Materials 28 (2016) 4608–; doi:10.1021/acs.chemmater.6b01286

data_4002671
_publ_section_title
;
 Insights into the Dynamics of Grotthuss Mechanism in a Proton-Conducting
 ChiralbioMOF
;
_journal_issue                   13
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4608
_journal_paper_doi               10.1021/acs.chemmater.6b01286
_journal_volume                  28
_journal_year                    2016
_chemical_formula_sum            'C24 H92 Ca Cu6 N6 O53'
_chemical_formula_weight         1734.35
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   17.6943(10)
_cell_length_b                   17.6943(10)
_cell_length_c                   13.2921(8)
_cell_measurement_reflns_used    9257
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      29.32
_cell_measurement_theta_min      2.30
_cell_volume                     3604.1(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    CrystalMaker
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34464
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.979
_diffrn_reflns_theta_min         2.658
_exptl_absorpt_coefficient_mu    1.917
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_description       hexagonal/prism
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.416
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details
;
 Flack x determined using 2106 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.025(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         5790
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0503P)^2^+4.4858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1017
_reflns_Friedel_coverage         0.910
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                4983
_reflns_number_total             5790
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm6b01286_si_002.cif
_cod_data_source_block           1_0m
_cod_original_cell_volume        3604.0(5)
_cod_database_code               4002671
_shelxl_version_number           2013-4
_shelx_res_checksum              83223
_shelx_hkl_checksum              55882