Structural and computational study of some new nano-structured Hg(II) compounds: a combined X-ray, Hirshfeld Surface and NBO analyses
Montazerozohori, Morteza; Masoudiasl, Ardavan; Doert, Thomas; Seykens, Heidi; RSC Adv.  (2016) –; doi:10.1039/C5RA22899A

data_7224260
_publ_section_title
;
 Structural and computational study of some new nano-structured Hg(II)
 compounds: a combined X-ray, Hirshfeld Surface and NBO analyses
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA22899A
_journal_year                    2016
_chemical_absolute_configuration unk
_chemical_formula_sum            'C22 H23 Hg I2 N5 O4'
_chemical_formula_weight         875.84
_chemical_name_systematic        'Mercury Iodide complex(zohori-Tez-Masoudi)'
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-02-02 deposited with the CCDC.
2016-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                97.922(2)
_cell_angle_beta                 97.425(2)
_cell_angle_gamma                117.0955(18)
_cell_formula_units_Z            1
_cell_length_a                   7.1329(3)
_cell_length_b                   7.3046(3)
_cell_length_c                   14.7198(7)
_cell_measurement_reflns_used    5830
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      2.86
_cell_volume                     660.03(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2 Suite'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond3.2 (Crystal Impact, 2009)'
_computing_structure_refinement
;SHELXL-2013 (Sheldrick, 2013), 
C. B. H\"ubschle, G. M. Sheldrick and B. Dittrich
ShelXle: a Qt graphical user interface for SHELXL
J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0717
_diffrn_reflns_laue_measured_fraction_full 0.944
_diffrn_reflns_laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7494
_diffrn_reflns_point_group_measured_fraction_full 0.706
_diffrn_reflns_point_group_measured_fraction_max 0.657
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.632
_diffrn_reflns_theta_min         2.863
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    8.205
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2010'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.203
_exptl_crystal_description       plate
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.096
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.034
_refine_diff_density_max         1.744
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.158
_refine_ls_abs_structure_details
;
 Flack x determined using 995 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.106(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4034
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0200P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0778
_reflns_Friedel_coverage         0.394
_reflns_friedel_fraction_full    0.468
_reflns_friedel_fraction_max     0.371
_reflns_number_gt                3730
_reflns_number_total             4034
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra22899a2.cif
_cod_data_source_block           m2k1
_cod_database_code               7224260
_shelx_estimated_absorpt_t_min   0.506
_shelx_estimated_absorpt_t_max   0.768
_shelxl_version_number           2013-2
_shelx_res_checksum              16342