(Nitrato-κ<i>O</i>)bis(pyridine-2-carboxamide-κ^2^<i>N</i>^1^,<i>O</i>)mercury(II) nitrate
Đaković, Marijana; Popović, Zora; Acta Crystallographica Section C 63 (2007) m557–m559; doi:10.1107/S0108270107051566

data_2016345
_publ_section_title
;(Nitrato-\k<i>O</i>)bis(pyridine-2-carboxamide-\k^2^<i>N</i>^1^,<i>O</i>)mercury(II)
 nitrate
;
_journal_coeditor_code           LN3068
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m557
_journal_page_last               m559
_journal_paper_doi               10.1107/S0108270107051566
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Hg (N O3) (C6 H6 N2 O)2] (N O3)'
_chemical_formula_moiety         'C12 H12 Hg N5 O5 + , N O3 -'
_chemical_formula_sum            'C12 H12 Hg N6 O8'
_chemical_formula_weight         568.87
_chemical_name_systematic
;
(Nitrato-\kO)bis(pyridine-2-carboxamide-\k^2^<i>N</i>,<i>O</i>)mercury(II)
nitrate
;
_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
_cell_angle_alpha                73.832(2)
_cell_angle_beta                 86.714(2)
_cell_angle_gamma                75.399(2)
_cell_formula_units_Z            2
_cell_length_a                   6.65940(10)
_cell_length_b                   9.5373(2)
_cell_length_c                   13.6949(3)
_cell_measurement_reflns_used    26731
_cell_measurement_temperature    183
_cell_measurement_theta_max      32.7222
_cell_measurement_theta_min      2.3860
_cell_volume                     808.34(3)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction, 2007)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      183
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with a Rubby detector
;
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38635
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    9.581
_exptl_absorpt_correction_T_max  0.682
_exptl_absorpt_correction_T_min  0.187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlisPro; Oxford Diffraction, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.473
_refine_diff_density_min         -0.752
_refine_ls_extinction_coef       0.00078(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001Fc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         4719
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0155
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0202P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0340
_refine_ls_wR_factor_ref         0.0348
_reflns_number_gt                4201
_reflns_number_total             4719
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln3068.cif
_cod_data_source_block           I
_cod_database_code               2016345
_cod_database_fobs_code          2016345