The role of unconventional stacking interactions in the supramolecular assemblies of Hg(ii) coordination compounds
Mahmoudi, Ghodrat; Bauzá, Antonio; Gurbanov, Atash V.; Zubkov, Fedor I.; Maniukiewicz, Waldemar; Rodríguez-Diéguez, Antonio; López-Torres, Elena; Frontera, Antonio; CrystEngComm 18 (2016) 9056–; doi:10.1039/C6CE02073A

data_7226861
_publ_section_title
;
 The role of unconventional stacking interactions in the supramolecular
 assemblies of Hg(ii) coordination compounds
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              9056
_journal_paper_doi               10.1039/C6CE02073A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C13 H14 Hg I2 N4 O2'
_chemical_formula_weight         712.67
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-09-24 deposited with the CCDC.
2016-10-20 downloaded from the CCDC.
;
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_cell_angle_beta                 104.78(3)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.86
_cell_measurement_theta_min      2.32
_cell_volume                     418.7(2)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_number            7105
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         3.419
_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.2438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.827
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             322
_refine_diff_density_max         1.707
_refine_diff_density_min         -1.624
_refine_diff_density_rms         0.174
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.463(5)
_refine_ls_extinction_coef       0.0057(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7105
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_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0419P)^2^+0.8318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0814
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.943
_reflns_number_gt                6624
_reflns_number_total             7105
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce02073a2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7226861--7226868.cif.'
_cod_original_cell_volume        418.66(18)
_cod_database_code               7226861
_shelxl_version_number           2014-3
_shelx_res_checksum              34474