Studies of Ligand Exchange in N-Heterocyclic Carbene Silver(I) Complexes
Su, Haw-Lih; Pérez, Lisa M.; Lee, Sheng-Jui; Reibenspies, Joseph H.; Bazzi, Hassan S.; Bergbreiter, David E.; Organometallics 31 (2012) 4063–; doi:10.1021/om300340w

data_4078322
_publ_section_title
;
 Studies of Ligand Exchange in N-Heterocyclic Carbene Silver(I) Complexes
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              4063
_journal_paper_doi               10.1021/om300340w
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C26 H32 Ag I N4'
_chemical_formula_weight         635.32
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 132.85(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.201(12)
_cell_length_b                   9.608(11)
_cell_length_c                   16.174(13)
_cell_measurement_temperature    110(2)
_cell_volume                     1276(2)
_computing_cell_refinement       'Bruker APEXII'
_computing_data_collection       'Bruker APEXII'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.1776
_diffrn_reflns_av_sigmaI/netI    0.1274
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8352
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.92
_exptl_absorpt_coefficient_mu    2.020
_exptl_absorpt_correction_T_max  0.9801
_exptl_absorpt_correction_T_min  0.6881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'colorless '
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'plate     '
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.499
_refine_diff_density_min         -1.704
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0760
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1200P)^2^+6.2773P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1834
_refine_ls_wR_factor_ref         0.2425
_reflns_number_gt                1542
_reflns_number_total             2194
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300340w_si_003.cif
_cod_data_source_block           Compound8_(NHC)2AgI
_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 

2021-12-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      P2/c
_cod_original_formula_sum        'C52 H64 Ag2 I2 N8'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     1270.65
_cod_database_code               4078322