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_4510828
_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            'C58 H55 Ag9 F18 N4 O17'
_chemical_formula_weight         2392.89
_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                76.029(3)
_cell_angle_beta                 89.120(2)
_cell_angle_gamma                72.503(3)
_cell_formula_units_Z            2
_cell_length_a                   10.9575(15)
_cell_length_b                   13.3587(19)
_cell_length_c                   27.408(4)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.53
_cell_volume                     3706.0(9)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0997
_diffrn_reflns_av_sigmaI/netI    0.1121
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            48986
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    2.434
_exptl_absorpt_correction_T_max  0.6687
_exptl_absorpt_correction_T_min  0.5726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.631
_refine_diff_density_min         -1.658
_refine_diff_density_rms         0.376
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1012
_refine_ls_number_reflns         13024
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0935
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1555P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2222
_refine_ls_wR_factor_ref         0.2388
_reflns_number_gt                10333
_reflns_number_total             13024
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500271f_si_002.cif
_cod_data_source_block           2B
_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               4510828