<i>catena</i>-Poly[[bis(pyrazine-2-carboxamide)mercury(II)]-di-μ-chlorido]
Azhdari Tehrani, Alireza; Mir Mohammad Sadegh, Bahareh; Khavasi, Hamid Reza; Acta Crystallographica Section E 66 (2010) m261–; doi:10.1107/S1600536810003879

data_2225248
_publ_section_title
;
 <i>catena</i>-Poly[[bis(pyrazine-2-carboxamide)mercury(II)]-di-\m-chlorido]
;
_journal_coeditor_code           HB5301
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m261
_journal_paper_doi               10.1107/S1600536810003879
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Hg Cl2 (C5 H5 N3 O)2]'
_chemical_formula_moiety         'C10 H10 Cl2 Hg1 N6 O2'
_chemical_formula_sum            'C10 H10 Cl2 Hg N6 O2'
_chemical_formula_weight         517.73
_chemical_name_systematic
;
<i>catena</i>-Poly[[bis(pyrazine-2-carboxamide)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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                101.14(3)
_cell_angle_beta                 92.53(3)
_cell_angle_gamma                94.69(3)
_cell_formula_units_Z            1
_cell_length_a                   3.8451(8)
_cell_length_b                   6.4170(13)
_cell_length_c                   14.854(3)
_cell_measurement_reflns_used    976
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.11
_cell_measurement_theta_min      3.25
_cell_volume                     357.72(13)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.096
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4201
_diffrn_reflns_theta_full        29.11
_diffrn_reflns_theta_max         29.11
_diffrn_reflns_theta_min         3.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.143
_exptl_absorpt_correction_T_max  0.515
_exptl_absorpt_correction_T_min  0.150
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'[optically, by XRED and XSHAPE (Stoe & Cie, 2005)]'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             242
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.252
_refine_diff_density_min         -3.751
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1887
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1100P)^2^+0.2040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1441
_reflns_number_gt                1880
_reflns_number_total             1887
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5301.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        357.73(13)
_cod_original_formula_sum        'C10 H10 Cl2 Hg1 N6 O2'
_cod_database_code               2225248
_cod_database_fobs_code          2225248