Insights into the lithium diffusion process in a defect-containing porous crystalline POM@MOF anode material.
Zhu, Peipei; Yang, Xiya; Li, Xiao; Sheng, Ning; Zhang, Haifeng; Zhang, Gongguo; Sha, Jingquan; Dalton transactions (Cambridge, England : 2003) 49 (2020) 79–88; doi:10.1039/c9dt04163j

data_7702264
_publ_section_title
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 Insights into the lithium diffusion process in a defect-containing porous
 crystalline POM@MOF anode material.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              79
_journal_page_last               88
_journal_paper_doi               10.1039/c9dt04163j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'C10 H14 Cu6 Mo2 N15 O15, 4(H O0.50), 2(H O0.50)'
_chemical_formula_sum            'C10 H20 Cu6 Mo2 N15 O18'
_chemical_formula_weight         1211.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-11-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-18 deposited with the CCDC.	2019-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.67(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.23(3)
_cell_length_b                   11.675(16)
_cell_length_c                   13.206(18)
_cell_measurement_reflns_used    1223
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.388
_cell_measurement_theta_min      2.615
_cell_volume                     2955(7)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_unetI/netI     0.0956
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7310
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.989
_diffrn_reflns_theta_max         24.989
_diffrn_reflns_theta_min         1.547
_exptl_absorpt_coefficient_mu    5.156
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1874 before and 0.0936 after correction.
The Ratio of minimum to maximum transmission is 0.4324.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.723
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2348
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.474
_refine_diff_density_min         -1.883
_refine_diff_density_rms         0.274
_refine_ls_extinction_coef       0.00038(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         2738
_refine_ls_number_restraints     298
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0745P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1362
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1846
_reflns_number_total             2738
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04163j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7702264.cif.'
_cod_database_code               7702264
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.649
_shelx_estimated_absorpt_t_min   0.537
_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. Shared sites
{Mo3, Cu5}
{Mo2, Cu6}
3. Restrained distances
 Cu3-HA \\sim Cu3-HB
 with sigma of 0.02
 Cu4-H9B \\sim Cu4-H9A
 with sigma of 0.02
4. Rigid bond restraints
 C5, N3, N4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C5 \\sim N3 \\sim N4: within 3.8A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(O) \\sim Ueq, Uanis(O9) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N1) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(Mo3) = Uanis(Cu5)
Uanis(Mo2) = Uanis(Cu6)
6. Rigid body (RIGU) restrains
 Cu2, C1, C2, N6, N8, N7, Cu1, Cu4, N1, N4, O7, O9, N3, N5, C4, C5, Mo2, N2,
 O1, O2, O3, O5, C3, Cu3, Mo3, Mo1, O6, O5W, O, O4, O8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
7. Others
 Fixed Sof: H1WA(0.5) H1WB(0.5) O(0.25) HA(0.5) HB(0.5) H3WA(0.5) H3WB(0.5)
 Mo2(0.25) Mo3(0.25) O9(0.25) H9A(0.5) H9B(0.5) O10(0.5) H10A(0.5) H10B(0.5)
 Cu5(0.25) Cu6(0.75)
8.a Riding coordinates:
 O9(H9A,H9B)
8.b Free rotating group:
 O1W(H1WA,H1WB), O(HA,HB), O3W(H3WA,H3WB), O10(H10A,H10B)
8.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5)
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_olex2_submission_special_instructions 'No special instructions were received'