Dichlorido(4-{[(quinolin-2-yl)methylidene]amino}phenol-κ^2^<i>N</i>,<i>N</i>')mercury(II)
Faizi, Md. Serajul Haque; Sen, Pratik; Acta Crystallographica Section E 70 (2014) m173–; doi:10.1107/S1600536814007077

data_2239299
_publ_section_title
;
 Dichlorido(4-{[(quinolin-2-yl)methylidene]amino}phenol-\k^2^<i>N</i>,<i>N</i>')mercury(II)
;
_journal_coeditor_code           ZS2293
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m173
_journal_paper_doi               10.1107/S1600536814007077
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Hg Cl2 (C16 H12 N2 O)]'
_chemical_formula_moiety         'C16 H12 Cl2 Hg N2 O'
_chemical_formula_sum            'C16 H12 Cl2 Hg N2 O'
_chemical_formula_weight         519.77
_chemical_name_systematic
Dichlorido(4-{[(quinolin-2-yl)methylidene]amino}phenol-\k^2^<i>N</i>,<i>N</i>')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                90.000
_cell_angle_beta                 94.380(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   7.539(5)
_cell_length_b                   18.551(5)
_cell_length_c                   10.806(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      1.8
_cell_volume                     1506.9(13)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenberg & Putz, 2006)'
_computing_publication_material  'DIAMOND (Brandenberg & 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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11156
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.19
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.570
_exptl_absorpt_correction_T_max  0.352
_exptl_absorpt_correction_T_min  0.143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.397
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2967
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0164
_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^)+(0.0146P)^2^+0.8024P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0339
_refine_ls_wR_factor_ref         0.0350
_reflns_number_gt                2679
_reflns_number_total             2967
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2293sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2239299
_cod_database_fobs_code          2239299