Bis(μ-<i>N</i>,<i>N</i>'-di-3-pyridylpyridine-2,6-dicarboxamide)bis[dichloridomercury(II)] <i>N</i>,<i>N</i>-dimethylformamide disolvate
Huang, Li-Hua; Wu, Jie; Acta Crystallographica Section E 65 (2009) m15–m16; doi:10.1107/S1600536808040269

data_2220528
_publ_section_title
;Bis(\m-<i>N</i>,<i>N</i>'-di-3-pyridylpyridine-2,6-dicarboxamide)bis[dichloridomercury(II)]
 <i>N</i>,<i>N</i>-dimethylformamide disolvate
;
_journal_coeditor_code           HK2534
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m15
_journal_page_last               m16
_journal_paper_doi               10.1107/S1600536808040269
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Hg2 Cl4 (C17 H13 N5 O2)2] , 2C3 H7 N O'
_chemical_formula_moiety         'C34 H26 Cl4 Hg2 N10 O4 , 2C3 H7 N O'
_chemical_formula_sum            'C40 H40 Cl4 Hg2 N12 O6'
_chemical_formula_weight         1327.82
_chemical_name_systematic
;
Bis(\m-<i>N</i>,<i>N</i>'-di-3-pyridylpyridine-2,6-
dicarboxamide)bis[dichloridomercury(II)]
<i>N</i>,<i>N</i>-dimethylformamide disolvate
;
_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           SHELXL97
_cell_angle_alpha                79.79(3)
_cell_angle_beta                 73.74(3)
_cell_angle_gamma                76.21(3)
_cell_formula_units_Z            1
_cell_length_a                   7.4947(15)
_cell_length_b                   12.262(3)
_cell_length_c                   13.284(3)
_cell_measurement_reflns_used    3289
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.0316
_cell_measurement_theta_min      2.8893
_cell_volume                     1130.2(5)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2006)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn 724'
_diffrn_measurement_method       dtprofit.ref
_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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12347
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    7.081
_exptl_absorpt_correction_T_max  0.3790
_exptl_absorpt_correction_T_min  0.3317
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.832
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0195P)^2^+0.7349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0535
_reflns_number_gt                3995
_reflns_number_total             4422
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2534.cif
_cod_data_source_block           I
_cod_database_code               2220528
_cod_database_fobs_code          2220528