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_4323118
_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 Ag O13'
_chemical_formula_weight         483.17
_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                 90.75(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.621(5)
_cell_length_b                   7.3920(15)
_cell_length_c                   7.430(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1626.7(6)
_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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1501
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    1.312
_exptl_crystal_density_diffrn    1.973
_exptl_crystal_F_000             984
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.08(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.126
_refine_ls_goodness_of_fit_obs   1.127
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         1473
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.126
_refine_ls_restrained_S_obs      1.126
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_obs          0.0296
_refine_ls_shift/esd_max         1.563
_refine_ls_shift/esd_mean        0.070
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0647P)^2^+0.7595P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0873
_refine_ls_wR_factor_obs         0.0872
_reflns_number_observed          1470
_reflns_number_total             1473
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980257m_1.cif
_cod_data_source_block           Ag[LBA]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0647P)^2^+0.7595P] 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^)+(0.0647P)^2^+0.7595P] 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        1626.6(6)
_cod_database_code               4323118