Access to functionalised silver(i) and gold(i) N-heterocyclic carbenes by [2 + 3] dipolar cycloadditions.
Hospital, Audrey; Gibard, Clémentine; Gaulier, Christelle; Nauton, Lionel; Théry, Vincent; El-Ghozzi, Malika; Avignant, Daniel; Cisnetti, Federico; Gautier, Arnaud; Dalton transactions (Cambridge, England : 2003) 41 (2012) 6803–6812; doi:10.1039/c2dt30249g

data_7019141
_publ_section_title
;
 Access to functionalised silver(i) and gold(i) N-heterocyclic carbenes by
 [2 + 3] dipolar cycloadditions.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6803
_journal_page_last               6812
_journal_paper_doi               10.1039/c2dt30249g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C27 H34 Au1 Cl1 N8'
_chemical_formula_sum            'C27 H34 Au Cl N8'
_chemical_formula_weight         703.04
_chemical_name_common
;(N,N?-bis(4-azido-2,6-diisopropylphenyl)imidazol-2-
ylidene)chlorosilver(i)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90.9950(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9292(3)
_cell_length_b                   15.3418(5)
_cell_length_c                   21.8821(7)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3332.84(18)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            29646
_diffrn_reflns_theta_full        26.733
_diffrn_reflns_theta_max         28.140
_diffrn_reflns_theta_min         1.621
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.521
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.433
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.044
_refine_diff_density_max         3.06
_refine_diff_density_min         -0.70
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9989
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4341
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.0013079
_refine_ls_shift/su_mean         0.0000172
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.872 1.08 0.834 0.343 0.195
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0832
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0539
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                5136
_reflns_number_total             7943
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.47
_oxford_diffrn_Wilson_scale      202.82
_oxford_refine_ls_r_factor_ref   0.0531
_oxford_refine_ls_scale          0.07651(15)
_oxford_reflns_number_all        7921
_oxford_reflns_threshold_expression_ref I>4.0\s(I)
_cod_data_source_file            c2dt30249g.txt
_cod_data_source_block           1c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C27 H34 Au1 Cl1 N8'
_cod_database_code               7019141
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S
RIDE C ( 2,X'S) H ( 2,X'S)
RIDE C ( 3,X'S) H ( 3,X'S)
RIDE C ( 6,X'S) H ( 6,X'S)

RIDE C ( 8,X'S) H ( 8,X'S)
RIDE C ( 18,X'S) H ( 18,X'S)
RIDE C ( 20,X'S) H ( 20,X'S)
RIDE C ( 10,X'S) H ( 10,X'S)
RIDE C ( 13,X'S) H ( 13,X'S)
RIDE C ( 22,X'S) H ( 22,X'S)
RIDE C ( 25,X'S) H ( 25,X'S)
RIDE C ( 11,X'S) H ( 11A,X'S) H ( 11B,X'S) H ( 11C,X'S)
RIDE C ( 12,X'S) H ( 12A,X'S) H ( 12B,X'S) H ( 12C,X'S)

RIDE C ( 14,X'S) H ( 14A,X'S) H ( 14B,X'S) H ( 14C,X'S)
RIDE C ( 15,X'S) H ( 15A,X'S) H ( 15B,X'S) H ( 15C,X'S)
RIDE C ( 23,X'S) H ( 23A,X'S) H ( 23B,X'S) H ( 23C,X'S)
RIDE C ( 24,X'S) H ( 24A,X'S) H ( 24B,X'S) H ( 24C,X'S)
RIDE C ( 26,X'S) H ( 26A,X'S) H ( 26B,X'S) H ( 26C,X'S)
RIDE C ( 27,X'S) H ( 27A,X'S) H ( 27B,X'S) H ( 27C,X'S)
END
;
_iucr_refine_instruction_details_restraints
;
NO
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
END
;