Flexible Bis(imidazole) Mediated Assembly of Silver(I)‒Organic Frameworks with Ethynide and Trifluoroacetate Ligands
Yang, Jin; Hu, Ting; Mak, Thomas C. W.; Crystal Growth & Design 14 (2014) 2990–; doi:10.1021/cg500271f

data_4510827
_publ_section_title
;
 Flexible Bis(imidazole) Mediated Assembly of Silver(I)--Organic
 Frameworks with Ethynide and Trifluoroacetate Ligands
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2990
_journal_paper_doi               10.1021/cg500271f
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C55 H49 Ag9 F18 N4 O17'
_chemical_formula_weight         2350.78
_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                76.311(3)
_cell_angle_beta                 88.568(3)
_cell_angle_gamma                72.997(3)
_cell_formula_units_Z            2
_cell_length_a                   10.9216(18)
_cell_length_b                   13.425(2)
_cell_length_c                   26.111(4)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.95
_cell_volume                     3553.1(10)
_computing_cell_refinement       'SAINT(Bruker, 2001)'
_computing_data_collection       'APEX2(Bruker, 2003)'
_computing_data_reduction        'APEX2(Bruker, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0695
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            44793
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    2.536
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.806
_refine_diff_density_min         -1.639
_refine_diff_density_rms         0.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1000
_refine_ls_number_reflns         12499
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0788
_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^)+(0.1868P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2159
_refine_ls_wR_factor_ref         0.2267
_reflns_number_gt                10824
_reflns_number_total             12499
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500271f_si_002.cif
_cod_data_source_block           2A
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4510825--4510834.cif.
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_cod_database_code               4510827