Amide group coordination to the Hg2+ ion. Potentiometric, 1H NMR and structural study on Hg2±-N-protected amino acid systems †
Saladini, Monica; Menabue, Ledi; Ferrari, Erika; Iacopino, Daniela; Journal of the Chemical Society, Dalton Transactions  (2001) 1513–; doi:10.1039/b100310k

data_7010553
_publ_section_title
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 Amide group coordination to the Hg2+ ion. Potentiometric, 1H NMR and
 structural study on Hg2+--N-protected amino acid
 systems&#x200A;&#x2020;
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_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1513
_journal_paper_doi               10.1039/b100310k
_journal_year                    2001
_chemical_formula_sum            'C28 H23 Hg N6 O6.5 S'
_chemical_formula_weight         780.17
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 109.97(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.459(3)
_cell_length_b                   18.653(3)
_cell_length_c                   17.972(3)
_cell_measurement_temperature    293(2)
_cell_volume                     6446.1(19)
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_sigmaI/netI    0.1676
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6633
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    4.889
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_F_000             3048
_refine_diff_density_max         2.077
_refine_diff_density_min         -1.750
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.026
_refine_ls_goodness_of_fit_obs   1.123
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         5641
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.098
_refine_ls_restrained_S_obs      1.117
_refine_ls_R_factor_all          0.2017
_refine_ls_R_factor_obs          0.0860
_refine_ls_shift/esd_max         0.029
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1279P)^2^+56.8955P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2822
_refine_ls_wR_factor_obs         0.1947
_reflns_number_observed          2666
_reflns_number_total             5694
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b100310k.txt
_cod_data_source_block           hgnbsb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1279P)^2^+56.8955P] 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^)+(0.1279P)^2^+56.8955P] 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        6446.1(18)
_cod_original_formula_sum        'C28 H23 Hg N6 O6.50 S'
_cod_database_code               7010553