<i>catena</i>-Poly[[dibromidomercury(II)]-μ-3-(1-methylpyrrolidin-2-yl)pyridine-κ^2^<i>N</i>:<i>N</i>']
Jiang, Zhengjing; Tang, Guodong; Zhang, Yu; Zhao, Jianying; Acta Crystallographica Section E 64 (2008) m1319–; doi:10.1107/S1600536808030055

data_2219712
_publ_section_title
<i>catena</i>-Poly[[dibromidomercury(II)]-\m-3-(1-methylpyrrolidin-2-yl)pyridine-\k^2^<i>N</i>:<i>N</i>']
_journal_coeditor_code           SI2110
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1319
_journal_paper_doi               10.1107/S1600536808030055
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Hg Br2 (C10 H14 N2)]'
_chemical_formula_moiety         'C10 H14 Br2 Hg N2'
_chemical_formula_sum            'C10 H14 Br2 Hg N2'
_chemical_formula_weight         522.64
_chemical_name_systematic
;
catena-Poly[[dibromidomercury(II)]-\m-3-(1-methylpyrrolidin-2-yl)pyridine-
\k^2^N:N']
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6306(9)
_cell_length_b                   11.2177(14)
_cell_length_c                   15.443(2)
_cell_measurement_reflns_used    3183
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      43.07
_cell_measurement_theta_min      4.48
_cell_volume                     1321.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXL9 (Sheldrick, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0609
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10476
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    17.660
_exptl_absorpt_correction_T_max  0.153
_exptl_absorpt_correction_T_min  0.062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.436
_refine_diff_density_min         -1.030
_refine_ls_abs_structure_details 'Flack, (1983), 1083 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.006(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2601
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0385
_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^)+(0.0314P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0756
_reflns_number_gt                2137
_reflns_number_total             2601
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2110.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'P 2ac 2ab '
_cod_database_code               2219712
_cod_database_fobs_code          2219712