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_4510826
_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            'C80 H72 Ag12 F24 N8 O26.5'
_chemical_formula_weight         3319.90
_chemical_name_systematic
;
 ?
;
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.671(4)
_cell_angle_beta                 76.944(4)
_cell_angle_gamma                70.973(4)
_cell_formula_units_Z            1
_cell_length_a                   13.654(3)
_cell_length_b                   14.190(3)
_cell_length_c                   15.105(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.54
_cell_volume                     2663.9(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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0899
_diffrn_reflns_av_sigmaI/netI    0.1000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33317
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    2.265
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.069
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.693
_refine_diff_density_min         -2.105
_refine_diff_density_rms         0.398
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         9343
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.1103
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2562
_refine_ls_wR_factor_ref         0.2690
_reflns_number_gt                7758
_reflns_number_total             9343
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500271f_si_002.cif
_cod_data_source_block           1B
_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.
;
_cod_original_cell_volume        2663.9(8)
_cod_original_formula_sum        'C80 H72 Ag12 F24 N8 O26.50'
_cod_database_code               4510826