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_1514975
_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
;
C66 H85 Ag3 Cl N18 O6, C4 H8 O2, 2(F6 P), C H Cl3
;
_chemical_formula_sum            'C71 H93 Ag3 Cl4 F12 N18 O8 P2'
_chemical_formula_weight         2082.99
_space_group_IT_number           1
_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                104.239(3)
_cell_angle_beta                 112.900(3)
_cell_angle_gamma                99.765(3)
_cell_formula_units_Z            1
_cell_length_a                   12.6553(3)
_cell_length_b                   13.0092(5)
_cell_length_c                   15.1663(4)
_cell_measurement_reflns_used    12487
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_cell_measurement_theta_max      29.1579
_cell_measurement_theta_min      2.9763
_cell_volume                     2128.75(14)
_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)
;
_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
;
_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      150.1
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
1 omega -1.00 55.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- -16.8924 38.0000 30.0000 56

2 omega -8.00 85.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- 20.0174 77.0000 -120.0000 93

3 omega -43.00 50.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- 20.0174 -77.0000 -30.0000 93

4 omega 13.00 42.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- 20.0174 -62.0000 117.0000 29

5 omega -4.00 90.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- 20.0174 77.0000 90.0000 94

6 omega -42.00 18.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- -16.8924 38.0000 -150.0000 60
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0172113
_diffrn_orient_matrix_UB_12      -0.0179402
_diffrn_orient_matrix_UB_13      -0.0390926
_diffrn_orient_matrix_UB_21      -0.0071767
_diffrn_orient_matrix_UB_22      -0.053452
_diffrn_orient_matrix_UB_23      0.0044903
_diffrn_orient_matrix_UB_31      -0.0609316
_diffrn_orient_matrix_UB_32      -0.0170794
_diffrn_orient_matrix_UB_33      -0.0370717
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17685
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.98515
_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.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1057
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.440
_refine_diff_density_min         -1.457
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.008(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1023
_refine_ls_number_reflns         13449
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0597P)^2^+2.5636P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1045
_reflns_number_gt                12951
_reflns_number_total             13449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00615k.txt
_cod_data_source_block           110228_S4_WSP
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        2128.74(12)
_cod_database_code               1514975