Flexible Eightfold Interpenetrating Diamondoid Network Generating 1D Channels: Selective Binding with Organic Guests
Hyunji Kim; Myunghyun Paik Suh; Inorganic Chemistry 44 (2005) 810–812; doi:10.1021/ic048869w

data_4308593
_publ_contact_author
;
Myunghyun Paik Suh
School of Chemistry,
Seoul National University,
Sinlim-dong, Kwanak-gu
Seoul 151-747, KOREA 
;
_publ_contact_author_email       mpsuh@snu.ac.kr
_publ_section_title
;
Flexible Eightfold Interpenetrating Diamondoid Network Generating 1D
Channels: Selective Binding with Organic Guests
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              810
_journal_page_last               812
_journal_paper_doi               10.1021/ic048869w
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         '[Ni(C10H24N4)]2[TCM].2DMF.10H2O'
_chemical_formula_sum            'C59 H106 N10 Ni2 O24'
_chemical_formula_weight         1456.95
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.7110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   33.5933(17)
_cell_length_b                   24.5773(13)
_cell_length_c                   33.6567(18)
_cell_measurement_reflns_used    4522
_cell_measurement_temperature    258(2)
_cell_measurement_theta_max      18.08
_cell_measurement_theta_min      2.44
_cell_volume                     27537(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      258(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  EnrafNoniusKappCCD
_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  0.1387
_diffrn_reflns_av_sigmaI/netI    0.2238
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            98207
_diffrn_reflns_theta_full        20.92
_diffrn_reflns_theta_max         20.92
_diffrn_reflns_theta_min         1.03
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  0.9396
_exptl_absorpt_correction_T_min  0.7432
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             12448
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2672
_refine_ls_number_reflns         28988
_refine_ls_number_restraints     306
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.2010
_refine_ls_R_factor_gt           0.0925
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0830P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2251
_refine_ls_wR_factor_ref         0.2564
_reflns_number_gt                9769
_reflns_number_total             28988
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048869wsi20041111_042620.cif
_cod_data_source_block           '[Ni(C10H24N4)]2[TCM].2DMF.10H2O'
_cod_original_formula_sum        Ni2C59H106N10O24
_cod_database_code               4308593