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_4302617
_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            'C14 H3 Ag5 F12 N2 O9'
_chemical_formula_weight         1110.53
_chemical_name_common            ((2-AgCC)-Pyraz)(4AgCF3CO2)(H2O)
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.238(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6194(11)
_cell_length_b                   21.695(3)
_cell_length_c                   13.3534(18)
_cell_measurement_temperature    293(2)
_cell_volume                     2371.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16259
_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    4.202
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.719566
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Light-yellow
_exptl_crystal_density_diffrn    3.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       0.00049(6)
_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   1.028
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         5893
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0312P)^2^+2.6291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0746
_reflns_number_gt                4615
_reflns_number_total             5893
_reflns_threshold_expression     &gt;2sigma(I)
_cod_data_source_file            ic900346p_si_002_4.cif
_cod_data_source_block           Complex4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_cell_volume        2371.7(5)
_cod_database_code               4302617