A New Self-Penetrating Uniform Net, (8,4) (or 86), Containing Planar Four-Coordinate Nodes
Ming-Liang Tong; Xiao-Ming Chen; Stuart R. Batten; Journal of the American Chemical Society 125 (2003) 16170–16171; doi:10.1021/ja0383266

data_4114554
_publ_contact_author
;
      Tong, Ming-Liang
      School of Chemistry and Chemical Engineering
      Sun Yat-Sen University
      Guangzhou, 510275
      P. R. China
;
_publ_contact_author_email       cestml@zsu.edu.cn
_publ_contact_author_fax         86-20-84112245
_publ_contact_author_phone       86-20-84113986
_publ_section_title
;
 A New Self-Penetrating Uniform Net, (8,4) (or 86), Containing Planar
 Four-Coordinate Nodes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16170
_journal_page_last               16171
_journal_paper_doi               10.1021/ja0383266
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C16 H16 N2 Ni O6'
_chemical_formula_weight         391.02
_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                90.00
_cell_angle_beta                 105.987(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.784(5)
_cell_length_b                   5.4457(18)
_cell_length_c                   17.862(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1569.5(9)
_computing_cell_refinement
;       
SAINT-PLUS for Windows NT, Ver. 6.0, Bruker AXS Inc., 
Madison, Wisconsin, USA, 1997.
;
_computing_data_collection
;
SMART for Windows NT, Bruker AXS Inc., Madison, Wisconsin, USA, 1998.
;
_computing_data_reduction
;
SAINT-PLUS for Windows NT, Ver. 6.0, Bruker AXS Inc., 
Madison, Wisconsin, USA, 1997.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7871
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.79
_exptl_absorpt_coefficient_mu    1.274
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_F_000             808
_refine_diff_density_max         0.798
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3454
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0412P)^2^+1.0356P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                3106
_reflns_number_total             3454
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0383266si20030904_030732_2.cif
_cod_data_source_block           complex_1
_cod_database_code               4114554