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_1514971
_publ_section_title
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 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), 8.99991(B1 F2)'
_chemical_formula_sum            'C90 H84 Ag3 B3 F12 N18 O6'
_chemical_formula_weight         2097.77
_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   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-02-11
_audit_creation_method
;
Olex2 1.1
(compiled 2011.01.21 svn.r1625, GUI svn.r3464)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   17.3366(4)
_cell_length_b                   17.3366(4)
_cell_length_c                   18.9739(3)
_cell_measurement_reflns_used    8832
_cell_measurement_temperature    294.15
_cell_measurement_theta_max      29.2052
_cell_measurement_theta_min      3.177
_cell_volume                     4938.73(18)
_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      294.15
_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 60.00 86.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- 20.1736 77.0000 -30.0000 26

2 omega -32.00 45.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- 20.1736 -77.0000 -150.0000 77

3 omega -10.00 27.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- 20.1736 77.0000 -30.0000 37

4 omega -43.00 -18.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- -17.0486 38.0000 30.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0162494
_diffrn_orient_matrix_UB_12      0.0294363
_diffrn_orient_matrix_UB_13      -0.007227
_diffrn_orient_matrix_UB_21      0.044353
_diffrn_orient_matrix_UB_22      0.0361612
_diffrn_orient_matrix_UB_23      -0.0016934
_diffrn_orient_matrix_UB_31      0.001145
_diffrn_orient_matrix_UB_32      -0.0075078
_diffrn_orient_matrix_UB_33      -0.0366542
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15602
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.18
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.89193
_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    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2124
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6563
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0677P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                5038
_reflns_number_total             6563
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00615k.txt
_cod_data_source_block           20100928_S3_WSP
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constro' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        4938.72(18)
_cod_database_code               1514971