Coordination polymer-based supercapacitors with matched energy levels: enhanced capacity under visible light illumination in the presence of methanol.
Tang, Hong An; Zhang, Miao Miao; Gong, Yun; Lin, Jian Hua; Dalton transactions (Cambridge, England : 2003) 47 (2018) 11146–11157; doi:10.1039/c8dt02166j

data_7047046
_publ_section_title
;
 Coordination polymer-based supercapacitors with matched energy levels:
 enhanced capacity under visible light illumination in the presence of
 methanol.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11146
_journal_page_last               11157
_journal_paper_doi               10.1039/c8dt02166j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C48 H53 Cu4 Mo12 N8 O69 P'
_chemical_formula_weight         3282.39
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-06-25 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                96.871(2)
_cell_angle_beta                 90.9470(10)
_cell_angle_gamma                94.4210(10)
_cell_formula_units_Z            2
_cell_length_a                   14.8917(12)
_cell_length_b                   15.0489(14)
_cell_length_c                   20.4115(17)
_cell_measurement_reflns_used    4310
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.180
_cell_measurement_theta_min      2.408
_cell_volume                     4526.4(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.1108
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22986
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    2.656
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_platon_squeeze_details          ' '
_refine_diff_density_max         2.152
_refine_diff_density_min         -1.246
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1309
_refine_ls_number_reflns         15677
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0825P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1655
_refine_ls_wR_factor_ref         0.1877
_reflns_number_gt                8411
_reflns_number_total             15677
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt02166j2.cif
_cod_data_source_block           140719a
_cod_depositor_comments
'Adding full bibliography for 7047046--7047047.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7047046