Mo-Based crystal POMOFs with a high electrochemical capacitor performance.
Chai, Dongfeng; Xin, Jianjiao; Li, Bonan; Pang, Haijun; Ma, Huiyuan; Li, Kunqi; Xiao, Boxin; Wang, Xinming; Tan, Lichao; Dalton transactions (Cambridge, England : 2003) 48 (2019) 13026–13033; doi:10.1039/c9dt02420d

data_7700697
_publ_section_title
;
 Mo-Based crystal POMOFs with a high electrochemical capacitor
 performance.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13026
_journal_page_last               13033
_journal_paper_doi               10.1039/c9dt02420d
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety
'Mo12 O40 P, 2(C6 H15 N), 2(H2 O), C12 H12 Cu N6'
_chemical_formula_sum            'C24 H48 Cu Mo12 N8 O42 P'
_chemical_formula_weight         2366.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc21tn8t
_audit_creation_date             2019-07-15
_audit_creation_method
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_audit_update_record
;
2019-07-17 deposited with the CCDC.    2019-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                71.275(2)
_cell_angle_beta                 71.686(2)
_cell_angle_gamma                72.474(2)
_cell_formula_units_Z            1
_cell_length_a                   9.9018(10)
_cell_length_b                   12.9988(14)
_cell_length_c                   13.0338(13)
_cell_measurement_reflns_used    6548
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.44
_cell_measurement_theta_min      2.40
_cell_volume                     1470.4(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8420
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.078
_exptl_absorpt_coefficient_mu    2.953
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.672
_exptl_crystal_description       block
_exptl_crystal_F_000             1130
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.260
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5170
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0231P)^2^+8.4829P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0769
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4651
_reflns_number_total             5170
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02420d2.cif
_cod_data_source_block           pmo1
_cod_depositor_comments
'Adding full bibliography for 7700697--7700698.cif.'
_cod_database_code               7700697
_shelxl_version_number           2014-1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Mo1 \\sim O3 \\sim Mo6: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O3) \\sim Ueq, Uanis(O9) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O1W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: O1A(0.5) O1B(0.5) O2A(0.5) O2B(0.5)
4.a Free rotating group:
 O1W(H1WA,H1WB)
4.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C11(H11A,H11B), C9(H9A,H9B), C3(H3A,H3B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C1(H1), C5(H5), C6(H6)
4.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C8(H8A,H8B,H8C)
;
_shelx_res_checksum              90917
_olex2_submission_special_instructions 'No special instructions were received'