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_7700698
_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         '0.5(C96 H96 Cu4 Mo24 N48 O78 P2)'
_chemical_formula_sum            'C48 H48 Cu2 Mo12 N24 O39 P'
_chemical_formula_weight         2894.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc21tn9v
_audit_creation_date             2019-06-03
_audit_creation_method
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_audit_update_record
;
2019-06-03 deposited with the CCDC.    2019-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.46(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.953(6)
_cell_length_b                   15.982(8)
_cell_length_c                   24.080(10)
_cell_measurement_reflns_used    3392
_cell_measurement_temperature    298
_cell_measurement_theta_max      24.24
_cell_measurement_theta_min      2.27
_cell_volume                     4021(3)
_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 1.000
_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  0.0714
_diffrn_reflns_av_unetI/netI     0.0871
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            26931
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         27.221
_diffrn_reflns_theta_min         1.551
_exptl_absorpt_coefficient_mu    2.442
_exptl_absorpt_correction_T_max  0.732
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.390
_exptl_crystal_description       block
_exptl_crystal_F_000             2786
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.766
_refine_diff_density_min         -1.937
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         8948
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0608
_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^)+(0.0644P)^2^+12.4015P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1535
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5628
_reflns_number_total             8948
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02420d2.cif
_cod_data_source_block           pmo2
_cod_depositor_comments
'Adding full bibliography for 7700697--7700698.cif.'
_cod_database_code               7700698
_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
2. Restrained distances
 C1-C2
 2.1 with sigma of 0.02
 C1-C2
 2.1 with sigma of 0.02
 C1-C2
 2.2 with sigma of 0.02
 C1-C2
 2.1 with sigma of 0.02
 C5-C4
 2.1 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(Mo5) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: O1A(0.5) O1B(0.5) O2A(0.5) O2B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C6(H6A,H6B), C15(H15A,H15B), C21(H21A,H21B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24)
;
_shelx_res_checksum              95588
_olex2_submission_special_instructions 'No special instructions were received'