Assembly of Silver(I) Two- and Three-Dimensional Coordination Networks with Complementary Tridentate Heteroaryl Ethynide Ligands
Liang Zhao; Thomas C. W. Mak; Inorganic Chemistry 48 (2009) 6480–6489; doi:10.1021/ic900346p

data_4302618
_publ_section_title
;
Assembly of Silver(I) Two- and Three-Dimensional Coordination Networks with
Complementary Tridentate Heteroaryl Ethynide Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6480
_journal_page_last               6489
_journal_paper_doi               10.1021/ic900346p
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C21 H14 Ag6 F15 N3 O14'
_chemical_formula_weight         1464.57
_chemical_name_common            ((2-AgCC)-Pyraz)(5AgCF3CO2)(Me3NCH2CO2)(2H2O)
_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                97.352(4)
_cell_angle_beta                 105.052(4)
_cell_angle_gamma                107.880(4)
_cell_formula_units_Z            2
_cell_length_a                   12.193(3)
_cell_length_b                   12.464(3)
_cell_length_c                   13.515(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1838.8(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13413
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    3.273
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.669758
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Light-yellow
_exptl_crystal_density_diffrn    2.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.266
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         8948
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0401P)^2^+2.3295P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                7162
_reflns_number_total             8948
_reflns_threshold_expression     &gt;2sigma(I)
_cod_data_source_file            ic900346p_si_002_5.cif
_cod_data_source_block           Complex5
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4302618