A New Metal-Organic Open Framework Consisting of Threefold Parallel Interwoven (6,3) Nets
Myunghyun Paik Suh; Hye Jin Choi; Soon Mog So; B. Moon Kim; Inorganic Chemistry 42 (2003) 676–678; doi:10.1021/ic025983a

data_4313064
_publ_contact_author_address
;
School of Chemistry and Molecular Engineering, 
Center for Molecular Catalysis, 
Seoul National University, Seoul 151-747, 
Republic of Korea. Fax: 82-2-886-8516; 
E-mail: mpsuh@snu.ac.kr
;
_publ_contact_author_name        'Myunghyun Paik Suh'
_publ_section_title
;
 A New Metal-Organic Open Framework Consisting of Threefold Parallel
 Interwoven (6,3) Nets
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              676
_journal_page_last               678
_journal_paper_doi               10.1021/ic025983a
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C126 H140 N18 Ni3 O16'
_chemical_formula_weight         2338.68
_chemical_name_systematic
;
 ?
;
_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                90.000(5)
_cell_angle_beta                 96.183(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   9.424(5)
_cell_length_b                   40.582(5)
_cell_length_c                   15.819(5)
_cell_measurement_temperature    293(2)
_cell_volume                     6015(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.516
_diffrn_measured_fraction_theta_max 0.516
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.1315
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8427
_diffrn_reflns_theta_full        25.90
_diffrn_reflns_theta_max         25.90
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    0.536
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2468
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         6055
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.1304
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0744P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1385
_reflns_number_gt                3015
_reflns_number_total             6055
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025983a-6_s2.cif
_cod_data_source_block           '[Ni(C10H24N4)]3[C33H15O6]2(C5H5N)6(H2O)4'
_cod_database_code               4313064