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_1514970
_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 unk
_chemical_formula_moiety
;
4(C14 H12 Ag0.5 N3 O), 4(B0.25 F), 12(Cl0.083333)
;
_chemical_formula_sum            'C56 H48 Ag2 B Cl F4 N12 O4'
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_symmetry_space_group_name_Hall  'P 6 2'
_symmetry_space_group_name_H-M   'P 6 2 2'
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_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
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_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
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_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
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_computing_molecular_graphics
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OLEX2: a complete structure solution,
refinement and analysis program.
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
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_computing_publication_material
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OLEX2: a complete structure solution,
refinement and analysis program.
Dolomanov et al., 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      150.0
_diffrn_detector_area_resol_mean 16.0874
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_diffrn_measurement_details
;
1 omega -9.00 28.00 1.0000 25.0000
omega____ theta____ kappa____ phi______ frames
- 19.8611 77.0000 120.0000 37

2 omega 4.00 84.00 1.0000 25.0000
omega____ theta____ kappa____ phi______ frames
- 19.8611 77.0000 0.0000 80

3 omega -64.00 -37.00 1.0000 25.0000
omega____ theta____ kappa____ phi______ frames
- -16.8924 108.0000 -68.0000 27
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_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0332126
_diffrn_orient_matrix_UB_12      0.0050425
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_diffrn_orient_matrix_UB_21      -0.0125038
_diffrn_orient_matrix_UB_22      -0.0360117
_diffrn_orient_matrix_UB_23      -0.0073846
_diffrn_orient_matrix_UB_31      0.0100599
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_diffrn_orient_matrix_UB_33      -0.0541951
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_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       25
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_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.98524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            colurless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1956
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
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_refine_diff_density_max         5.818
_refine_diff_density_min         -11.891
_refine_diff_density_rms         0.163
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0688
_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^)+(0.1424P)^2^+0.9541P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1874
_refine_ls_wR_factor_ref         0.1963
_reflns_number_gt                3134
_reflns_number_total             3659
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00615k.txt
_cod_data_source_block           110301_S1_WSP
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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 
;
_cod_original_cell_volume        5372.11(18)
_cod_database_code               1514970