Ligand-switching and counteranion-induced hierarchical self-assembly of silver-NHC complexes
Wei, Siping; Li, Xiyu; Yang, Zhuang; Lan, Jingbo; Gao, Ge; Xue, Ying; You, Jingsong; Chemical Science 3 (2012) 359–; doi:10.1039/c1sc00615k

data_1514972
_publ_section_title
;
 Ligand-switching and counteranion-induced hierarchical self-assembly of
 silver-NHC complexes
;
_journal_issue                   2
_journal_name_full               'Chemical Science'
_journal_page_first              359
_journal_paper_doi               10.1039/c1sc00615k
_journal_volume                  3
_journal_year                    2012
_chemical_absolute_configuration ad
_chemical_formula_moiety         '3(C30 H28 Ag N6 O2), 9(B0.3333 F1.3333)'
_chemical_formula_sum            'C90 H84 Ag3 B3 F12 N18 O6'
_chemical_formula_weight         2097.79
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-03-06
_audit_creation_method
;
Olex2 1.1
(compiled 2011.01.21 svn.r1625, GUI svn.r3464)
;
_cell_angle_alpha                90.00
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_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   17.3399(3)
_cell_length_b                   17.3399(3)
_cell_length_c                   18.6738(3)
_cell_measurement_reflns_used    8711
_cell_measurement_temperature    567.3
_cell_measurement_theta_max      28.8906
_cell_measurement_theta_min      3.2
_cell_volume                     4862.47(14)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'A short history of SHELX (Sheldrick, 2007)'
_diffrn_ambient_temperature      567.3
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
1 omega 34.00 101.20 0.8000 3.0000
omega____ theta____ kappa____ phi______ frames
- 22.7314 179.0000 -60.0000 84

2 omega -37.00 27.00 0.8000 3.0000
omega____ theta____ kappa____ phi______ frames
- 22.7314 -38.0000 -30.0000 80

3 omega -21.00 8.60 0.8000 3.0000
omega____ theta____ kappa____ phi______ frames
- -19.8407 -104.0000 35.0000 37
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0033221
_diffrn_orient_matrix_UB_12      0.0416843
_diffrn_orient_matrix_UB_13      -0.0073543
_diffrn_orient_matrix_UB_21      -0.0452539
_diffrn_orient_matrix_UB_22      -0.0221232
_diffrn_orient_matrix_UB_23      -0.0108662
_diffrn_orient_matrix_UB_31      -0.0131344
_diffrn_orient_matrix_UB_32      0.001846
_diffrn_orient_matrix_UB_33      0.0356461
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13681
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.21
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.96443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2124
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6407
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0787P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1156
_reflns_number_gt                5190
_reflns_number_total             6407
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00615k.txt
_cod_data_source_block           20100728_S2_HP2_2
_cod_original_cell_volume        4862.46(14)
_cod_database_code               1514972