Novel metal(II) coordination polymers based on N,N'-bis-(4-pyridyl)phthalamide as supercapacitor electrode materials in an aqueous electrolyte.
Gong, Yun; Li, Jian; Jiang, Peng-Gang; Li, Qing-Fang; Lin, Jian-Hua; Dalton transactions (Cambridge, England : 2003) 42 (2013) 1603–1611; doi:10.1039/c2dt31965a

data_7022179
_publ_section_title
;
 Novel metal(II) coordination polymers based on
 N,N'-bis-(4-pyridyl)phthalamide as supercapacitor electrode materials in
 an aqueous electrolyte.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1603
_journal_page_last               1611
_journal_paper_doi               10.1039/c2dt31965a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C138 H90 N12 O30 Zn6'
_chemical_formula_weight         2788.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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
_cell_angle_alpha                66.5806(10)
_cell_angle_beta                 81.0540(10)
_cell_angle_gamma                88.0370(12)
_cell_formula_units_Z            2
_cell_length_a                   22.6778(8)
_cell_length_b                   24.1597(15)
_cell_length_c                   25.3477(16)
_cell_measurement_reflns_used    8122
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.8958
_cell_measurement_theta_min      2.8455
_cell_volume                     12582.8(12)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0836
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15188
_diffrn_reflns_theta_full        40.00
_diffrn_reflns_theta_max         40.00
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    0.976
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2844
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_platon_squeeze_details
;
452 electrons were removed from the unit cell,
corresponding to 18 DMF molecules in the unit
cell. The number of molecules in the unit cell
is 2, indicating the formula unit of complex 1
contains 9 DMF molecules.
;
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.000030(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1749
_refine_ls_number_reflns         15188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0874
_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^)+(0.1302P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2299
_refine_ls_wR_factor_ref         0.2497
_reflns_number_gt                9136
_reflns_number_total             15188
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31965a.txt
_cod_data_source_block           wang_20111216b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7022179