Structural Properties of Silver(I) and Mercury(II) Complexes of d-Lactobionate: Self-Assembled Coordination Polymers
Kwan Mook Kim; Soo Chang Song; Sang Beom Lee; Hak Chul Kang; Youn Soo Sohn; Inorganic Chemistry 37 (1998) 5764–5768; doi:10.1021/ic980257m

data_4323119
_publ_section_title
;
 Structural Properties of Silver(I) and Mercury(II) Complexes of
 d-Lactobionate: Self-Assembled Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5764
_journal_page_last               5768
_journal_paper_doi               10.1021/ic980257m
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C12 H23 Hg0.5 O13'
_chemical_formula_weight         475.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 90.718(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.084(3)
_cell_length_b                   7.4066(11)
_cell_length_c                   7.4761(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1610.3(3)
_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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1545
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    4.887
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_F_000             956
_refine_diff_density_max         1.585
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.001(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.074
_refine_ls_goodness_of_fit_obs   1.074
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         1510
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.074
_refine_ls_restrained_S_obs      1.074
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_obs          0.0268
_refine_ls_shift/esd_max         -0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0563P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0716
_refine_ls_wR_factor_obs         0.0716
_reflns_number_observed          1509
_reflns_number_total             1510
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980257m_2.cif
_cod_data_source_block           Hg[LBA]2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0563P)^2^+0.0000P] 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^)+(0.0563P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C12 H23 Hg0.50 O13'
_cod_database_code               4323119