Crystal structure of dichlorido{N1-phenyl-N4-[(quinolin-2-yl-κN)methylidene]benzene-1,4-diamine-κN4}mercury(II)
Faizi, Md. Serajul Haque; Prisyazhnaya, Elena V.; Iskenderov, Turganbay S.; Acta Crystallographica Section E Crystallographic Communications 71 (2015) m46–; doi:10.1107/S2056989015001620

data_2019830
_publ_section_title
;
 Crystal structure of
 dichlorido{N1-phenyl-N4-[(quinolin-2-yl-\kN)methylidene]benzene-1,4-diamine-\kN4}mercury(II)
;
_journal_coeditor_code           WM5117
_journal_issue                   2
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              m46
_journal_paper_doi               10.1107/S2056989015001620
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Hg Cl2 (C22 H17 N3)]'
_chemical_formula_moiety         'C22 H17 Cl2 Hg N3'
_chemical_formula_sum            'C22 H17 Cl2 Hg N3'
_chemical_formula_weight         594.88
_chemical_name_systematic
Dichlorido{<i>N</i>^1^-phenyl-<i>N</i>^4^-[(quinolin-2-yl-\k<i>N</i>)methylidene]benzene-1,4-diamine-\k<i>N</i>^4^}mercury(II)
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.271(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.265(5)
_cell_length_b                   7.5671(13)
_cell_length_c                   18.811(3)
_cell_measurement_reflns_used    7479
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.63
_cell_measurement_theta_min      2.78
_cell_volume                     4111.3(12)
_computing_cell_refinement
;
SAINT (Bruker, 2003)
;
_computing_data_collection
;
SMART (Bruker, 2003)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2006) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>, 1999)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22545
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         2.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.760
_exptl_absorpt_correction_T_max  0.5108
_exptl_absorpt_correction_T_min  0.3356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.557
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         5133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+1.5818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                3182
_reflns_number_total             5133
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5117sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        4111.4(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2019830
_cod_database_fobs_code          2019830