Silver(I)−Ethynide Supramolecular Synthons in the Assembly of π−π Stacked Infinite Columns⊥
Zhao, Liang; Chen, Xu-Dong; Mak, Thomas C. W.; Organometallics 27 (2008) 2483–; doi:10.1021/om701201m

data_4071009
_publ_section_title
;
 Silver(I)&#x2212;Ethynide Supramolecular Synthons in the Assembly of
 \p&#x2212;\p Stacked Infinite Columns&#x22A5;
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2483
_journal_paper_doi               10.1021/om701201m
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C10 H4 Ag7 N5 O18'
_chemical_formula_weight         1237.27
_chemical_name_common            '[Ag2(1,3-CC-C6H4-CC)] ?5AgNO3 ?3H2O'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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-97
_cell_angle_alpha                87.661(2)
_cell_angle_beta                 89.882(2)
_cell_angle_gamma                86.547(2)
_cell_formula_units_Z            2
_cell_length_a                   7.2360(7)
_cell_length_b                   10.6353(10)
_cell_length_c                   15.5849(16)
_cell_measurement_temperature    293(2)
_cell_volume                     1196.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8405
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    5.705
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.629784
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    3.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.906
_refine_diff_density_min         -1.091
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       0.0056(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5832
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0318P)^2^+1.5262P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0827
_reflns_number_gt                4708
_reflns_number_total             5832
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om701201m-file003.cif
_cod_data_source_block           Complex_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multiscan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4071009