A new europium metal‒organic framework with both high proton conductivity and highly sensitive detection of ascorbic acid
Yuan, Yue-Ying; Yang, Shuai-Liang; Zhang, Chen-Xi; Wang, Qing-Lun; CrystEngComm 20 (2018) 6989–; doi:10.1039/C8CE01506F

data_7231630
_publ_section_title
;
 A new europium metal--organic framework with both high proton
 conductivity and highly sensitive detection of ascorbic acid
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              6989
_journal_paper_doi               10.1039/C8CE01506F
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         '0.25(C32 H20 Eu4 O40 S4), H1.33 O0.33'
_chemical_formula_sum            'C8 H6.33 Eu O10.33 S'
_chemical_formula_weight         451.82
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2018-07-30
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2018-07-30 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.1181(18)
_cell_length_b                   8.8477(8)
_cell_length_c                   18.8039(12)
_cell_measurement_reflns_used    2598
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3870
_cell_measurement_theta_min      3.3910
_cell_volume                     3846.2(5)
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6765
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         3.282
_exptl_absorpt_coefficient_mu    3.404
_exptl_absorpt_process_details   muti-scan
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_refine_diff_density_max         1.741
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         1772
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0639
_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^)+(0.1321P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2033
_refine_ls_wR_factor_ref         0.2194
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1179
_reflns_number_total             1772
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01506f2.cif
_cod_data_source_block           a-sr_sq
_cod_depositor_comments          'Adding full bibliography for 7231630.cif.'
_cod_database_code               7231630
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C5) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(O10) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
3. Others
 Fixed Sof: S3(0.5) O10(0.5) O5(0.5) O7(0.16667) H7a(0.33333) H7b(0.33333)
4.a Riding coordinates:
 O1(H1a,H1b)
4.b Free rotating group:
 O7(H7a,H7b)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3)
;
_shelx_res_checksum              24348
_shelx_fab_checksum              74988
_olex2_submission_special_instructions 'No special instructions were received'