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_7019140
_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         'C43 H46 Ag1 Cl1 N8'
_chemical_formula_sum            'C43 H46 Ag Cl N8'
_chemical_formula_weight         818.21
_chemical_name_common
;(N,N?-bis(4-azido-2,6-diisopropylphenyl)imidazol-2-
ylidene)chlorosilver(i)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                74.320(5)
_cell_angle_beta                 66.567(4)
_cell_angle_gamma                88.958(4)
_cell_formula_units_Z            2
_cell_length_a                   11.5948(9)
_cell_length_b                   14.2010(12)
_cell_length_c                   14.4224(12)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2087.1(3)
_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    'USER DEFINED STRUCTURE SOLUTION'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.954
_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  0.140
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31783
_diffrn_reflns_theta_full        25.137
_diffrn_reflns_theta_max         27.323
_diffrn_reflns_theta_min         1.497
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.918
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.124
_refine_diff_density_max         0.94
_refine_diff_density_min         -0.74
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1601
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         3747
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2721
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.0002475
_refine_ls_shift/su_mean         0.0000094
_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:
1.30 0.104 1.56 0.965E-01 0.553
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1374
_refine_ls_wR_factor_gt          0.0523
_refine_ls_wR_factor_ref         0.0431
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              18
_reflns_limit_k_min              -17
_reflns_limit_l_max              18
_reflns_limit_l_min              -18
_reflns_number_gt                4658
_reflns_number_total             16178
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0499
_oxford_refine_ls_scale          0.1446(2)
_oxford_reflns_number_all        16121
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            c2dt30249g.txt
_cod_data_source_block           1b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
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 '
_cod_original_formula_sum        'C43 H46 Ag1 Cl1 N8'
_cod_database_code               7019140
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S
RIDE C ( 2,X'S) H ( 21,X'S)
RIDE C ( 3,X'S) H ( 31,X'S)
RIDE C ( 6,X'S) H ( 61,X'S)
RIDE C ( 8,X'S) H ( 81,X'S)
RIDE C ( 10,X'S) H ( 101,X'S)
RIDE C ( 11,X'S) H ( 111,X'S) H ( 112,X'S) H ( 113,X'S)
RIDE C ( 12,X'S) H ( 123,X'S) H ( 122,X'S) H ( 121,X'S)
RIDE C ( 13,X'S) H ( 131,X'S)
RIDE C ( 14,X'S) H ( 143,X'S) H ( 142,X'S) H ( 141,X'S)
RIDE C ( 15,X'S) H ( 151,X'S) H ( 152,X'S) H ( 153,X'S)
RIDE C ( 16,X'S) H ( 161,X'S)
RIDE C ( 19,X'S) H ( 191,X'S)
RIDE C ( 20,X'S) H ( 201,X'S)
RIDE C ( 21,X'S) H ( 211,X'S)
RIDE C ( 22,X'S) H ( 221,X'S)
RIDE C ( 23,X'S) H ( 231,X'S)
RIDE C ( 26,X'S) H ( 261,X'S)
RIDE C ( 28,X'S) H ( 281,X'S)
RIDE C ( 30,X'S) H ( 301,X'S)
RIDE C ( 31,X'S) H ( 311,X'S) H ( 312,X'S) H ( 313,X'S)
RIDE C ( 32,X'S) H ( 323,X'S) H ( 322,X'S) H ( 321,X'S)
RIDE C ( 33,X'S) H ( 331,X'S)
RIDE C ( 34,X'S) H ( 341,X'S) H ( 342,X'S) H ( 343,X'S)
RIDE C ( 35,X'S) H ( 353,X'S) H ( 352,X'S) H ( 351,X'S)
RIDE C ( 36,X'S) H ( 361,X'S)
RIDE C ( 39,X'S) H ( 391,X'S)
RIDE C ( 40,X'S) H ( 401,X'S)
RIDE C ( 41,X'S) H ( 411,X'S)
RIDE C ( 42,X'S) H ( 421,X'S)
RIDE C ( 43,X'S) H ( 431,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
;