Quest for 9-connected robust metal‒organic framework platforms based on [M3(O/OH)(COO)6(pyridine)3] clusters as excellent gas separation and asymmetric supercapacitor materials
Xue, Ying-Ying; Li, Shu-Ni; Jiang, Yu-Cheng; Hu, Man-Cheng; Zhai, Quan-Guo; Journal of Materials Chemistry A 7 (2019) 4640–; doi:10.1039/C8TA09080G

data_7237229
_publ_section_title
;
 Quest for 9-connected robust metal--organic framework platforms based on
 [M3(O/OH)(COO)6(pyridine)3] clusters as excellent gas separation and
 asymmetric supercapacitor materials
;
_journal_issue                   9
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              4640
_journal_paper_doi               10.1039/C8TA09080G
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         '0.5(C204 H120 N36 Ni12 O50)'
_chemical_formula_sum            'C102 H60 N18 Ni6 O25'
_chemical_formula_weight         2289.94
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
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2018-09-05 deposited with the CCDC.
2019-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   19.2359(13)
_cell_length_b                   19.2359(13)
_cell_length_c                   24.063(2)
_cell_measurement_reflns_used    1298
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      53.8050
_cell_measurement_theta_min      5.3050
_cell_volume                     7710.9(10)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1097
_diffrn_reflns_av_unetI/netI     0.1081
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            17650
_diffrn_reflns_theta_full        66.05
_diffrn_reflns_theta_max         66.05
_diffrn_reflns_theta_min         2.65
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.258
_exptl_absorpt_correction_T_max  0.9514
_exptl_absorpt_correction_T_min  0.9061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.986
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             2332
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;

;
_refine_diff_density_max         0.366
_refine_diff_density_min         -2.841
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4615
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.1218
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0899P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1662
_refine_ls_wR_factor_ref         0.1893
_reflns_number_gt                2437
_reflns_number_total             4615
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ta09080g2.cif
_cod_data_source_block           SNNU-52
_cod_database_code               7237229
_olex2_refinement_description
;
1. Others
 Fixed U13: Ni1(0) N2(0) N4(0) O5(0) C10(0) C11(0)
 Fixed U23: Ni1(0) N2(0) N4(0) O5(0) C10(0) C11(0)
 Fixed Uiso: H4(0.076) H5(0.072) H7(0.055) H8(0.054) H9(0.06) H12(0.073)
 H14(0.088) H15(0.095) H17(0.099) H18(0.091)
 Fixed X: Ni2(0) O5(0.3333) H4(0.1592) H5(0.2207) H7(0.1201) H8(0.358)
 H9(0.3773) H12(0.4108) H14(0.4332) H15(0.4103) H17(0.5133) H18(0.5377)
 Fixed Y: Ni2(0.5) O5(0.6667) H4(0.3696) H5(0.4217) H7(0.56) H8(0.4555)
 H9(0.3472) H12(0.2597) H14(0.1195) H15(0.1849) H17(0.0997) H18(0.0425)
 Fixed Z: Ni1(0.25) Ni2(0) N2(0.25) N4(0.25) O5(0.25) H4(0.0155) H5(0.1014)
 H7(0.1004) H8(0.3303) H9(0.3336) C10(0.25) C11(0.25) H12(0.1665) H14(0.0195)
 H15(0.0911) H17(0.1942) H18(0.1192)
;