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_7224259
_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_formula_sum            'C24 H23 Hg N7 O4 S2'
_chemical_formula_weight         738.20
_chemical_name_systematic
'Mercury thiocyanate complex(zohori-(tez-Masoudi)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                90
_cell_angle_beta                 91.952(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4523(8)
_cell_length_b                   11.6846(12)
_cell_length_c                   27.114(3)
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.30
_cell_volume                     2676.3(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 0.994
_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  0.0651
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_laue_measured_fraction_full 1.00
_diffrn_reflns_laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            29879
_diffrn_reflns_point_group_measured_fraction_full 1.00
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.181
_diffrn_reflns_theta_min         1.743
_exptl_absorpt_coefficient_mu    5.952
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADBAS, Bruker-AXS, 2008'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.076
_refine_diff_density_max         4.827
_refine_diff_density_min         -4.178
_refine_diff_density_rms         0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         5364
_refine_ls_number_restraints     327
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0822
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+105.1749P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2136
_refine_ls_wR_factor_ref         0.2204
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4814
_reflns_number_total             5364
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra22899a2.cif
_cod_data_source_block           M1K4
_cod_database_code               7224259
_shelx_estimated_absorpt_t_min   0.307
_shelx_estimated_absorpt_t_max   0.660
_shelxl_version_number           2013-2
_shelx_res_checksum              3737