Surfactant-assisted fabrication and supercapacitor performances of a 12-phosphomolybdate-pillared metal–organic framework containing a helix and its SWNT nanocomposites
Zhuo, Jin-Long; Wang, Yun-Liang; Wang, Yu-Guang; Xu, Ming-Qi; Sha, Jing-Quan; CrystEngComm 24 (2022) 579–586; doi:10.1039/D1CE01471D

data_7244019
_publ_section_title
;
 Surfactant-assisted fabrication and supercapacitor performances of a
 12-phosphomolybdate-pillared metal--organic framework containing a helix
 and its SWNT nanocomposites
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              579
_journal_page_last               586
_journal_paper_doi               10.1039/D1CE01471D
_journal_volume                  24
_journal_year                    2022
_chemical_formula_moiety
'0.5(C48 H80 N72 Ni14 O20), 5(H4 O2), Mo12 O40 P'
_chemical_formula_sum            'C24 H60 Mo12 N36 Ni7 O60 P'
_chemical_formula_weight         3406.30
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-10-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-10-31 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.6067(4)
_cell_length_b                   17.6067(4)
_cell_length_c                   29.9221(15)
_cell_measurement_reflns_used    27661
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.445
_cell_measurement_theta_min      1.342
_cell_volume                     9275.7(6)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0775
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            23446
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.992
_diffrn_reflns_theta_max         24.992
_diffrn_reflns_theta_min         1.342
_exptl_absorpt_coefficient_mu    3.078
_exptl_absorpt_correction_T_max  0.735
_exptl_absorpt_correction_T_min  0.413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1572 before and 0.0530 after correction.
The Ratio of minimum to maximum transmission is 0.5343.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.439
_exptl_crystal_description       block
_exptl_crystal_F_000             6604
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.681
_refine_diff_density_min         -1.651
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         4185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0530
_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^)+(0.0772P)^2^+194.7601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1630
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2904
_reflns_number_total             4185
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01471d2.cif
_cod_data_source_block           sha
_cod_depositor_comments          'Adding full bibliography for 7244019.cif.'
_cod_database_code               7244019
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.748
_shelx_estimated_absorpt_t_min   0.459
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: H13A(0.25) H13B(0.25) H14A(0.25) H14B(0.25) H17A(0.5) H17B(0.5)
 O18(0.5) H18A(0.5) H18B(0.5) O12(0.5) O6(0.5) O20(0.5) H20A(0.5) H20B(0.5)
3.a Riding coordinates:
 O17(H17A,H17B), O18(H18A,H18B), O19(H19A,H19B), O20(H20A,H20B)
3.b Rotating group:
 O13(H13A,H13B), O14(H14A,H14B), O15(H15A,H15B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), N6(H6A)
;
_olex2_submission_special_instructions 'No special instructions were received'