Hierarchical nickel/phosphorus/nitrogen/carbon composites templated by one metal‒organic framework as highly efficient supercapacitor electrode materials
Yu, Fan; Xiong, Xin; Zhou, Liu-Yin; Li, Jia-Luo; Liang, Ji-Yuan; Hu, Si-QIan; Lu, Wang-Ting; Li, Bao; Zhou, Hong-Cai; Journal of Materials Chemistry A 7 (2019) 2875–; doi:10.1039/C8TA11568K

data_7237252
_publ_section_title
;
 Hierarchical nickel/phosphorus/nitrogen/carbon composites templated by
 one metal--organic framework as highly efficient supercapacitor electrode
 materials
;
_journal_issue                   6
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              2875
_journal_paper_doi               10.1039/C8TA11568K
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C72 H50 N9 Ni3 O19 P3'
_chemical_formula_sum            'C72 H50 N9 Ni3 O19 P3'
_chemical_formula_weight         1614.19
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-08-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-11-01 deposited with the CCDC.
2018-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.51(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.681(5)
_cell_length_b                   17.209(3)
_cell_length_c                   18.359(4)
_cell_measurement_reflns_used    3304
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.000
_cell_measurement_theta_min      1.019
_cell_volume                     8002(3)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1269
_diffrn_reflns_av_unetI/netI     0.1155
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_number            17828
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.715
_diffrn_reflns_theta_min         1.431
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       block
_exptl_crystal_F_000             4112
_refine_diff_density_max         1.379
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       0.00049(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     956
_refine_ls_number_reflns         17828
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0717
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1431P)^2^+3.3688P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2005
_refine_ls_wR_factor_ref         0.2105
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14574
_reflns_number_total             17828
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ta11568k2.cif
_cod_data_source_block           p_sq_d
_cod_database_code               7237252
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 O19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C80(H80), C42(H42), C45(H45), C41(H41), C10(H10), C51(H51), C13(H13),
 C14(H14), C52(H52), C63(H63), C11(H11), C33(H33), C32(H32), C24(H24), C61(H61),
  C81(H81), C83(H83), C44(H44), C55(H55), C60(H60), C64(H64), C84(H84),
 C31(H31), C30(H30), C18(H18), C50(H50), C77(H77), C20(H20), C26(H26), C35(H35),
  C17(H17), C27(H27), C54(H54), C21(H21), C56(H56), C36(H36), C02O(H02O),
 C3(H3), C57(H57), C4(H4), C39(H39), C48(H48), C47(H47), C6(H6), C38(H38),
 C59(H59), C58(H58), C7(H7)
;
_shelx_res_checksum              71338
_shelx_hkl_checksum              11079
_olex2_submission_special_instructions 'No special instructions were received'