<i>catena</i>-Poly[[bis(pyridine-3-carboxylic acid-κ<i>N</i>)mercury(II)]-di-μ-chlorido]
Shirvan, Sadif A.; Haydari Dezfuli, Sara; Acta Crystallographica Section E 68 (2012) m516–; doi:10.1107/S1600536812012986

data_2234471
_publ_section_title
;
 <i>catena</i>-Poly[[bis(pyridine-3-carboxylic
 acid-\k<i>N</i>)mercury(II)]-di-\m-chlorido]
;
_journal_coeditor_code           XU5491
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m516
_journal_paper_doi               10.1107/S1600536812012986
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Hg Cl2 (C6 H5 N O2)2]'
_chemical_formula_moiety         'C12 H10 Cl2 Hg N2 O4'
_chemical_formula_sum            'C12 H10 Cl2 Hg N2 O4'
_chemical_formula_weight         517.71
_chemical_name_systematic
;
<i>catena</i>-Poly[[bis(pyridine-3-carboxylic
acid-\k<i>N</i>)mercury(II)]-di-\m-chlorido]
;
_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                98.001(10)
_cell_angle_beta                 95.315(11)
_cell_angle_gamma                92.963(11)
_cell_formula_units_Z            1
_cell_length_a                   3.8298(5)
_cell_length_b                   6.5626(9)
_cell_length_c                   14.5831(18)
_cell_measurement_reflns_used    1010
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.21
_cell_measurement_theta_min      2.84
_cell_volume                     360.62(8)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0777
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4417
_diffrn_reflns_theta_full        29.21
_diffrn_reflns_theta_max         29.21
_diffrn_reflns_theta_min         2.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.056
_exptl_absorpt_correction_T_max  0.5232
_exptl_absorpt_correction_T_min  0.2928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             242
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.020
_refine_diff_density_min         -1.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.833
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1917
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.833
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.091
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0827P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0816
_reflns_number_gt                1913
_reflns_number_total             1917
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5491.cif
_cod_data_source_block           I
_cod_database_code               2234471
_cod_database_fobs_code          2234471