Dibromido[methyl 2-(quinolin-8-yloxy-κ^2^<i>N</i>,<i>O</i>)acetic acid-κ<i>O</i>]mercury(II)
Song, Rui-Feng; Zhu, Xue-Hua; Wang, Yu-Hong; Acta Crystallographica Section E 68 (2012) m968–; doi:10.1107/S1600536812028085

data_2235421
_publ_section_title
;
 Dibromido[methyl 2-(quinolin-8-yloxy-\k^2^<i>N</i>,<i>O</i>)acetic
 acid-\k<i>O</i>]mercury(II)
;
_journal_coeditor_code           GG2082
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m968
_journal_paper_doi               10.1107/S1600536812028085
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Hg Br2 (C12 H11 N O3)]'
_chemical_formula_moiety         'C12 H11 Br2 Hg N O3'
_chemical_formula_sum            'C12 H11 Br2 Hg N O3'
_chemical_formula_weight         577.63
_chemical_name_systematic
;
Dibromido[methyl 2-(quinolin-8-yloxy-\k^2^<i>N</i>,<i>O</i>)acetic
acid-\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                72.102(11)
_cell_angle_beta                 74.966(12)
_cell_angle_gamma                70.740(11)
_cell_formula_units_Z            2
_cell_length_a                   7.3132(8)
_cell_length_b                   9.9385(10)
_cell_length_c                   10.9902(10)
_cell_measurement_reflns_used    3544
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     706.40(14)
_computing_cell_refinement       'CrystalClear (Rigaku, 2001)'
_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_data_reduction        'CrystalStructure (Rigaku, 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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0677
_diffrn_reflns_av_sigmaI/netI    0.1052
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6021
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    16.552
_exptl_absorpt_correction_T_max  0.1365
_exptl_absorpt_correction_T_min  0.0443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>REQAB</i>; Jacobson, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.413
_refine_diff_density_min         -2.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.802
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2599
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.802
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0232P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                1949
_reflns_number_total             2599
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg2082.cif
_cod_data_source_block           I
_cod_database_code               2235421
_cod_database_fobs_code          2235421