Anion-induced Ag^I^ self-assemblies with electron deficient aromatic ligands: anion-pi-system interactions as a driving force for templated coordination networks
Damir A. Safin; Amelie Pialat; Alicea A. Leitch; Nikolay A. Tumanov; Ilia Korobkov; Yaroslav Filinchuk; Jaclyn L. Brusso; Muralee Murugesu; Chem.Commun. 51 (2015) 9547–; doi:10.1039/C5cc01597A

data_7117218
_publ_section_title
;
 Anion-induced Ag^I^ self-assemblies with electron deficient aromatic
 ligands: anion-pi-system interactions as a driving force for templated
 coordination networks
;
_journal_name_full               Chem.Commun.
_journal_page_first              9547
_journal_paper_doi               10.1039/C5cc01597A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C15 H9 Ag N9, Cl O4'
_chemical_formula_sum            'C15 H9 Ag Cl N9 O4'
_chemical_formula_weight         522.63
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      cubic
_space_group_IT_number           220
_space_group_name_Hall           'I -4bd 2c 3'
_space_group_name_H-M_alt        'I -4 3 d'
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2014-10-06 deposited with the CCDC.
2015-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   20.2313(6)
_cell_length_b                   20.2313(6)
_cell_length_c                   20.2313(6)
_cell_measurement_reflns_used    1638
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.1111
_cell_measurement_theta_min      2.0237
_cell_volume                     8280.8(4)
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2013)'
_computing_data_collection       'SNBL toolbox (Dyadkin, 2014) '
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Pilatus 2M detector'
_diffrn_measurement_method       '\f scans, 360 images, \D\f 1\%'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71442
_diffrn_reflns_av_R_equivalents  0.1283
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4675
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        15.110
_diffrn_reflns_theta_max         15.111
_diffrn_reflns_theta_min         2.479
_exptl_absorpt_coefficient_mu    1.144
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       dodecahedron
_exptl_crystal_F_000             4128.4
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.4(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.624
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         291
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      1.381
_refine_ls_R_factor_all          0.1682
_refine_ls_R_factor_gt           0.1543
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+25.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4242
_refine_ls_wR_factor_ref         0.4441
_reflns_Friedel_coverage         0.743
_reflns_friedel_fraction_full    1.000
_reflns_friedel_fraction_max     1.000
_reflns_number_gt                213
_reflns_number_total             291
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc01597a2.cif
_cod_data_source_block           sc_2_136A_sph
_cod_original_cell_volume        8280.8(7)
_cod_database_code               7117218
_shelxl_version_number           2014-3
_shelx_res_checksum              86585
_shelx_hkl_checksum              91063