Self-Assembly between Silver(I) and Di- and Tri-2-pyridines with Flexible Spacer: Formation of Discrete Metallocycle versus Coordination Polymer
Dong Mok Shin; In Su Lee; Young-A Lee; Young Keun Chung; Inorganic Chemistry 42 (2003) 2977–2982; doi:10.1021/ic0260163

data_4313551
_publ_section_title
;
 Self-Assembly between Silver(I) and Di- and Tri-2-pyridines with Flexible
 Spacer: Formation of Discrete Metallocycle versus Coordination Polymer
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2977
_journal_page_last               2982
_journal_paper_doi               10.1021/ic0260163
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C26 H28 Ag2 Cl2 N4 O8'
_chemical_formula_weight         811.16
_space_group_IT_number           1
_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
_audit_creation_method           SHELXL
_cell_angle_alpha                66.1750(10)
_cell_angle_beta                 68.222(2)
_cell_angle_gamma                69.592(2)
_cell_formula_units_Z            1
_cell_length_a                   9.045
_cell_length_b                   9.658
_cell_length_c                   9.949
_cell_measurement_temperature    293(2)
_cell_volume                     717.795(11)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5160
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    1.606
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_F_000             404
_refine_diff_density_max         0.630
_refine_diff_density_min         -1.254
_refine_diff_density_rms         0.210
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.206
_refine_ls_goodness_of_fit_obs   1.147
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5160
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.206
_refine_ls_restrained_S_obs      1.147
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_obs          0.0340
_refine_ls_shift/esd_max         1.287
_refine_ls_shift/esd_mean        0.313
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0597P)^2^+0.6454P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1119
_refine_ls_wR_factor_obs         0.1038
_reflns_number_observed          4928
_reflns_number_total             5160
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0260163si20030104_023644_1.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0597P)^2^+0.6454P] 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^)+(0.0597P)^2^+0.6454P] 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        717.8
_cod_database_code               4313551