Modulation of coordination in pincer-type isonicotinohydrazone Schiff base ligands by proton transfer
Mahmoudi, Ghodrat; Khandar, Ali Akbar; Afkhami, Farhad Akbari; Miroslaw, Barbara; Gurbanov, Atash V.; Zubkov, Fedor I.; Kennedy, Alan; Franconetti, Antonio; Frontera, Antonio; CrystEngComm 21 (2019) 108–; doi:10.1039/C8CE01580E

data_7231737
_publ_section_title
;
 Modulation of coordination in pincer-type isonicotinohydrazone Schiff
 base ligands by proton transfer
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              108
_journal_paper_doi               10.1039/C8CE01580E
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C15 H12 Hg N6 O S2'
_chemical_formula_sum            'C15 H12 Hg N6 O S2'
_chemical_formula_weight         557.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_audit_update_record
;
2018-09-14 deposited with the CCDC.
2018-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.026(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9176(3)
_cell_length_b                   7.7756(2)
_cell_length_c                   17.4321(4)
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.901
_cell_measurement_theta_min      2.753
_cell_volume                     1748.48(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.9962
_diffrn_measured_fraction_theta_max 0.9959
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            40853
_diffrn_reflns_theta_full        32.5589
_diffrn_reflns_theta_max         32.56
_diffrn_reflns_theta_min         1.58
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    9.060
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.5336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2010'
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    2.1159
_exptl_crystal_description       plate
_exptl_crystal_F_000             1048.6396
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.3218
_refine_diff_density_min         -1.5489
_refine_diff_density_rms         0.1743
_refine_ls_d_res_high            0.6603
_refine_ls_d_res_low             12.8996
_refine_ls_goodness_of_fit_ref   0.9895
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    22
_refine_ls_number_parameters     226
_refine_ls_number_reflns         6334
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9895
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0133P)^2^+2.0192P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0441
_refine_ls_wR_factor_ref         0.0497
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              19
_reflns_limit_h_min              -19
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                4583
_reflns_number_total             6334
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c8ce01580e2.cif
_cod_data_source_block           2-Hg-SCN
_cod_depositor_comments
'Adding full bibliography for 7231736--7231737.cif.'
_cod_database_code               7231737