Dichlorido[methyl 2-(quinolin-8-yloxy-κ^2^<i>N</i>,<i>O</i>)acetate-κ<i>O</i>]mercury(II)
Wang, Yu-Hong; Zhu, Xue-Hua; Song, Rui-Feng; Acta Crystallographica Section E 68 (2012) m951–; doi:10.1107/S1600536812026591

data_2235512
_publ_section_title
;
 Dichlorido[methyl
 2-(quinolin-8-yloxy-\k^2^<i>N</i>,<i>O</i>)acetate-\k<i>O</i>]mercury(II)
;
_journal_coeditor_code           IM2385
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m951
_journal_paper_doi               10.1107/S1600536812026591
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Hg Cl2 (C12 H11 N O3)]'
_chemical_formula_moiety         'C12 H11 Cl2 Hg N O3'
_chemical_formula_sum            'C12 H11 Cl2 Hg N O3'
_chemical_formula_weight         488.71
_chemical_name_systematic
;
Dichlorido[methyl
2-(quinolin-8-yloxy-\k^2^<i>N</i>,<i>O</i>)acetate-\k<i>O</i>]mercury(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.317(7)
_cell_angle_beta                 75.453(7)
_cell_angle_gamma                69.816(8)
_cell_formula_units_Z            2
_cell_length_a                   7.2644(4)
_cell_length_b                   9.7607(2)
_cell_length_c                   10.8411(6)
_cell_measurement_reflns_used    3438
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     674.87(7)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5090
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    11.800
_exptl_absorpt_correction_T_max  0.3849
_exptl_absorpt_correction_T_min  0.0668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.584
_refine_diff_density_min         -2.393
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2432
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0517
_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^)+(0.1140P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1416
_reflns_number_gt                2330
_reflns_number_total             2432
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2385.cif
_cod_data_source_block           I
_cod_original_cell_volume        674.87(5)
_cod_database_code               2235512
_cod_database_fobs_code          2235512