Characterization of Mercury(II) Complexes of Bis[(2-pyridyl)methyl]amine by X-ray Crystallography and NMR Spectroscopy
Deborah C. Bebout; Anne E. DeLanoy; David E. Ehmann; Margaret E. Kastner; Damon A. Parrish; Raymond J. Butcher; Inorganic Chemistry 37 (1998) 2952–2959; doi:10.1021/ic971499+

data_4327681
_publ_section_title
;
 Characterization of Mercury(II) Complexes of Bis[(2-pyridyl)methyl]amine
 by X-ray Crystallography and NMR Spectroscopy
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2952
_journal_page_last               2959
_journal_paper_doi               10.1021/ic971499+
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C14 H16 Cl2 Hg N4 O8'
_chemical_formula_weight         639.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.200(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.987(2)
_cell_length_b                   17.469(4)
_cell_length_c                   8.886(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2007.7(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4236
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    7.982
_exptl_crystal_density_diffrn    2.117
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          .48
_exptl_crystal_size_mid          .42
_exptl_crystal_size_min          .32
_refine_diff_density_max         1.552
_refine_diff_density_min         -1.141
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.016
_refine_ls_goodness_of_fit_obs   1.077
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3945
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.030
_refine_ls_restrained_S_obs      1.073
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_obs          0.0574
_refine_ls_shift/esd_max         -0.246
_refine_ls_shift/esd_mean        0.022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0704P)^2^+10.8769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1566
_refine_ls_wR_factor_obs         0.1305
_reflns_number_observed          2606
_reflns_number_total             3947
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9714992B_2.cif
_cod_data_source_block           Compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0704P)^2^+10.8769P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0704P)^2^+10.8769P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2007.8(7)
_cod_database_code               4327681