Theoretical hydrogen bonding calculations and proton conduction for Eu(iii)-based metal‒organic framework
Feng, Lu; Zeng, Tian-Yu; Hou, Hao-Bo; Zhou, Hong; Tian, Jian; RSC Advances 11 (2021) 11495–11499; doi:10.1039/D1RA01528A

data_7242502
_publ_section_title
;
 Theoretical hydrogen bonding calculations and proton conduction for
 Eu(iii)-based metal--organic framework
;
_journal_issue                   19
_journal_name_full               'RSC Advances'
_journal_page_first              11495
_journal_page_last               11499
_journal_paper_doi               10.1039/D1RA01528A
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         '0.25(C60 H80 Eu8 N24 O64), 4.5(H4 O2)'
_chemical_formula_sum            'C15 H38 Eu2 N6 O25'
_chemical_formula_weight         1006.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-11-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-01-05 deposited with the CCDC.	2021-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.265(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7130(11)
_cell_length_b                   16.7745(15)
_cell_length_c                   14.7977(13)
_cell_measurement_reflns_used    1776
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.94
_cell_measurement_theta_min      3.67
_cell_volume                     3154.9(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_av_unetI/netI     0.0934
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8457
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.364
_diffrn_reflns_theta_min         2.792
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.048
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.119
_exptl_crystal_description       needle
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         2880
_refine_ls_number_restraints     474
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0195P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0700
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1981
_reflns_number_total             2880
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra01528a2.cif
_cod_data_source_block           11
_cod_database_code               7242502
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
C8 \\sim C1 \\sim C6 \\sim C2 \\sim C7 \\sim C3 \\sim C5 \\sim C4 \\sim N2
\\sim N1 \\sim N4 \\sim N3 \\sim O3 \\sim O7 \\sim O8 \\sim O6 \\sim O4 \\sim
O5 \\sim O1 \\sim O2 \\sim O11 \\sim O9 \\sim O10 \\sim O12 \\sim O13 \\sim
O13A: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(O13A)=Sof(H13C)=Sof(H13D)=1-FVAR(1)
 Sof(O13)=Sof(H13A)=Sof(H13B)=FVAR(1)
 Fixed Sof: H11A(0.5) H11B(0.5)
4.a Riding coordinates:
 O10(H10A,H10B), O13(H13A,H13B)
4.b Free rotating group:
 O11(H11A,H11B), O9(H9A,H9B), O12(H12A,H12B), O13A(H13C,H13D)
4.c Rotating group:
 O1(H1A,H1B), O2(H2A,H2B)
4.d Secondary CH2 refined with riding coordinates:
 C2(H2C,H2D), C7(H7A,H7B), C5(H5A,H5B)
;
_olex2_submission_special_instructions 'No special instructions were received'