Dichlorido(<i>N</i>,<i>N</i>-diethyl-4-{[(quinolin-2-yl)methylidene]amino-κ^2^<i>N</i>,<i>N</i>'}aniline)mercury(II)
Faizi, Md. Serajul Haque; Hussain, Sahid; Acta Crystallographica Section E 70 (2014) m197–; doi:10.1107/S160053681400957X

data_2239530
_publ_section_title
;
 Dichlorido(<i>N</i>,<i>N</i>-diethyl-4-{[(quinolin-2-yl)methylidene]amino-\k^2^<i>N</i>,<i>N</i>'}aniline)mercury(II)
;
_journal_coeditor_code           ZS2295
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m197
_journal_paper_doi               10.1107/S160053681400957X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Hg Cl2 (C20 H21 N3)]'
_chemical_formula_moiety         'C20 H21 Cl2 Hg N3'
_chemical_formula_sum            'C20 H21 Cl2 Hg N3'
_chemical_formula_weight         574.89
_chemical_name_systematic
Dichlorido(<i>N</i>,<i>N</i>-diethyl-4-{[(quinolin-2-yl)methylidene]amino-\k^2^<i>N</i>,<i>N</i>'}aniline)mercury(II)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.446(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8522(19)
_cell_length_b                   9.474(2)
_cell_length_c                   23.512(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      2.14
_cell_volume                     1955.2(7)
_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)'
_computing_publication_material  'DIAMOND (Brandenburg & Putz, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            9875
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.154
_exptl_absorpt_correction_T_max  0.4170
_exptl_absorpt_correction_T_min  0.2256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.911
_refine_diff_density_min         -1.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3438
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0308P)^2^+10.3789P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0886
_reflns_number_gt                2979
_reflns_number_total             3438
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2295sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2239530
_cod_database_fobs_code          2239530