Polymeric μ-bromo-μ-pyridine-3-carboxylato-κ^3^<i>O</i>,<i>O</i>':<i>N</i>-mercury(II)
Popović, Zora; Pavlović, Gordana; Matković -Čalogović , Dubravka; Soldin, Željka; Acta Crystallographica Section C 59 (2003) m165–m167; doi:10.1107/S0108270103005705

data_2013235
_publ_section_title
;Polymeric
 \m-bromo-\m-pyridine-3-carboxylato-\k^3^<i>O</i>,<i>O</i>':<i>N</i>-mercury(II)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m165
_journal_page_last               m167
_journal_paper_doi               10.1107/S0108270103005705
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Hg Br (C6 H4 N O2)]'
_chemical_formula_moiety         'C6 H4 Br Hg N O2'
_chemical_formula_sum            'C6 H4 Br Hg N O2'
_chemical_formula_weight         402.60
_chemical_name_common
catena-(di-\m-bromo(pyridine-3-carboxylato-O,O',N))mercury(II)
_chemical_name_systematic
;
 catena-(di-\m-bromo(pyridine-3-carboxylato-O,O',N))mercury(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.945(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.2021(12)
_cell_length_b                   7.2102(16)
_cell_length_c                   15.368(3)
_cell_measurement_reflns_used    55
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.0
_cell_measurement_theta_min      10.0
_cell_volume                     1527.3(5)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1995)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1995)'
_computing_molecular_graphics    'PLATON98 (Spek, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Philips PW1100 updated by STOE'
_diffrn_measurement_method       \w-scan
_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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            5692
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         3.19
_diffrn_standards_decay_%        3.1
_diffrn_standards_interval_time  90
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    25.329
_exptl_absorpt_correction_T_max  0.0645
_exptl_absorpt_correction_T_min  0.0185
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
 X-RED (Stoe & Cie, 1995b)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.979
_refine_diff_density_min         -2.022
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         2216
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0324
_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^)+(0.0482P)^2^+0.0000P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0837
_reflns_number_gt                1426
_reflns_number_total             2216
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1131.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2013235
_cod_database_fobs_code          2013235