Luminescent Gold(I) Carbenes from 2-Pyridylisocyanide Complexes: Structural Consequences of Intramolecular versus Intermolecular Hydrogen-Bonding Interactions
Camino Bartolomé; Marta Carrasco-Rando; Silverio Coco; Carlos Cordovilla; Jose M. Martín-Alvarez; Pablo Espinet; Inorganic Chemistry 47 (2008) 1616–1624; doi:10.1021/ic702201e

data_4304659
_publ_contact_author
;
 Jose M. Martin-Alvarez
 Departamento de Quimica Inorganica
 Facultad de Ciencias
 Universidad de Valladolid
 E47005
 Valladolid
 Spain
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_publ_contact_author_email       jmmartin@qi.uva.es
_publ_contact_author_fax         '+34 983 423013'
_publ_contact_author_phone       '+34 983 423232'
_publ_section_title
;
Luminescent Gold(I) Carbenes from 2-Pyridylisocyanide Complexes: Structural
Consequences of Intramolecular versus Intermolecular Hydrogen-Bonding
Interactions
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1616
_journal_page_last               1624
_journal_paper_doi               10.1021/ic702201e
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C10 H15 Au Cl N3'
_chemical_formula_weight         409.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.751(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.322(9)
_cell_length_b                   7.787(4)
_cell_length_c                   18.486(9)
_cell_measurement_temperature    298(2)
_cell_volume                     2526(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11154
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    11.833
_exptl_absorpt_correction_T_max  0.492
_exptl_absorpt_correction_T_min  0.317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(G.M. Sheldrick, SADABS, 1996)'
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    2.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.00312(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2593
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0239
_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^)+(0.0211P)^2^+8.8675P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0518
_refine_ls_wR_factor_ref         0.0565
_reflns_number_gt                2147
_reflns_number_total             2593
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702201e-file001_2.cif
_cod_data_source_block           4
_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_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4304659