A novel two-dimensional metal‒organic supramolecular framework including π‒π stacking and hydrogen-bond interactions
Wu, Xiao-Liu; Zhang, Xiao-Min; Huang, Shu-Yun; Zhou, Wei-Na; Wang, Zhi-Chang; Acta Crystallographica Section C 69 (2013) 730–733; doi:10.1107/S0108270113015151

data_2019055
_publ_section_title
;
 A novel two-dimensional metal--organic supramolecular framework including
 \p--\p stacking and hydrogen-bond interactions
;
_journal_coeditor_code           SF3199
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              730
_journal_page_last               733
_journal_paper_doi               10.1107/S0108270113015151
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Hg2 I4 (C18 N4 H14 O2)3]'
_chemical_formula_moiety         'C54 H42 N12 O6 I4 Hg2'
_chemical_formula_sum            'C54 H42 Hg2 I4 N12 O6'
_chemical_formula_weight         1863.78
_chemical_name_systematic
'[\m-<i>N</i>,<i>N</i>'-Bis(pyridin-3-yl)benzene-1,4-dicarboxamide-1:2\k^2^<i>N</i>:<i>N</i>']bis{[<i>N</i>,<i>N</i>'-bis(pyridin-3-yl)benzene-1,4-dicarboxamide-\k<i>N</i>]diiodidomercury(II)}'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.059(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.416(3)
_cell_length_b                   9.2907(17)
_cell_length_c                   16.229(3)
_cell_measurement_reflns_used    4787
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.23
_cell_volume                     2749.3(8)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w 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  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21841
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    7.885
_exptl_absorpt_correction_T_max  0.4513
_exptl_absorpt_correction_T_min  0.2882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.684
_refine_diff_density_min         -1.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5397
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0424P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                4213
_reflns_number_total             5397
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3199.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2019055
_cod_database_fobs_code          2019055