Diiodido[methyl 2-(quinolin-8-yloxy)acetate-κ<i>N</i>]mercury(II)
Wang, Yu-Hong; Zhong, Qin; Song, Rui-Feng; Acta Crystallographica Section E 68 (2012) m1057–; doi:10.1107/S1600536812031017

data_2235967
_publ_section_title
;
 Diiodido[methyl 2-(quinolin-8-yloxy)acetate-\k<i>N</i>]mercury(II)
;
_journal_coeditor_code           RZ2782
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1057
_journal_paper_doi               10.1107/S1600536812031017
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Hg I2 (C12 H11 N O3)]'
_chemical_formula_moiety         'C12 H11 Hg I2 N O3'
_chemical_formula_sum            'C12 H11 Hg I2 N O3'
_chemical_formula_weight         671.61
_chemical_name_systematic
;
Diiodido[methyl 2-(quinolin-8-yloxy)acetate-\k<i>N</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                72.203(18)
_cell_angle_beta                 74.40(2)
_cell_angle_gamma                68.644(19)
_cell_formula_units_Z            2
_cell_length_a                   7.5889(5)
_cell_length_b                   10.3670(7)
_cell_length_c                   11.4241(11)
_cell_measurement_reflns_used    3945
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     784.32(16)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0747
_diffrn_reflns_av_sigmaI/netI    0.1082
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6692
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    13.750
_exptl_absorpt_correction_T_max  0.191
_exptl_absorpt_correction_T_min  0.095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>REQAB</i>; Jacobson, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.844
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.741
_refine_diff_density_min         -2.019
_refine_ls_extinction_coef       0.0122(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0218P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1041
_reflns_number_gt                2068
_reflns_number_total             2912
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2782.cif
_cod_data_source_block           I
_cod_original_cell_volume        784.33(15)
_cod_database_code               2235967
_cod_database_fobs_code          2235967