Three-fold parallel interlocking of 2-D brick-wall networks showing ladder-like unsymmetrical Borromean links
Xing-Qiang Lü; Mei Pan; Jian-Rong He; Yue-Peng Cai; Bei-Sheng Kang; Cheng-Yong Su; CrystEngComm 8 (2006) 827–; doi:10.1039/b613667m

data_7203670
_publ_section_title
;
 Three-fold parallel interlocking of 2-D brick-wall networks showing
 ladder-like unsymmetrical Borromean links
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              827
_journal_paper_doi               10.1039/b613667m
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C33 H21 Hg2 I4 N6 O6'
_chemical_formula_weight         1506.34
_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                62.896(5)
_cell_angle_beta                 89.982(6)
_cell_angle_gamma                69.685(5)
_cell_formula_units_Z            2
_cell_length_a                   10.882(4)
_cell_length_b                   14.319(5)
_cell_length_c                   14.827(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1893.9(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker Smart CCD'
_diffrn_measurement_method       '\w scan'
_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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15211
_diffrn_reflns_theta_full        27.05
_diffrn_reflns_theta_max         27.05
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    11.408
_exptl_absorpt_correction_T_max  0.2333
_exptl_absorpt_correction_T_min  0.1789
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1362
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.650
_refine_diff_density_min         -2.803
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7978
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0605P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1107
_reflns_number_gt                6003
_reflns_number_total             7978
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b613667m.txt
_cod_data_source_block           3
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1893.9(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7203670