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_4302620
_publ_section_title
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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            'C12 H3 Ag4 F9 N2 O9'
_chemical_formula_weight         921.64
_chemical_name_common            ((5-AgCC)-Pm)(3AgCF3CO2)(3H2O)
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.5239(16)
_cell_length_b                   16.0613(17)
_cell_length_c                   17.2322(19)
_cell_measurement_temperature    293(2)
_cell_volume                     4296.6(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29672
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    3.719
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.777793
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Pale-yellow
_exptl_crystal_density_diffrn    2.850
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.140
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       0.00012(3)
_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   1.056
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5340
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0403P)^2^+11.4680P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0863
_reflns_number_gt                4382
_reflns_number_total             5340
_reflns_threshold_expression     &gt;2sigma(I)
_cod_data_source_file            ic900346p_si_002_7.cif
_cod_data_source_block           Complex7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 
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_cod_database_code               4302620