A Monomeric Imidazol-2-ylidene-Silver(I) Chloride Complex: Synthesis, Structure, and Solid State 109Ag and 13C CP/MAS NMR Characterization
Taramatee Ramnial; Colin D. Abernethy; Mark D. Spicer; Iain D. McKenzie; Ian D. Gay; Jason A. C. Clyburne; Inorganic Chemistry 42 (2003) 1391–1393; doi:10.1021/ic0262381

data_4313322
_publ_section_title
;
 A Monomeric Imidazol-2-ylidene-Silver(I) Chloride Complex: Synthesis,
 Structure, and Solid State 109Ag and 13C CP/MAS NMR Characterization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1391
_journal_page_last               1393
_journal_paper_doi               10.1021/ic0262381
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C21 H24 Ag Cl N2'
_chemical_formula_weight         447.74
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F -2d 2'
_symmetry_space_group_name_H-M   'F 2 d d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   9.841(5)
_cell_length_b                   14.769(5)
_cell_length_c                   28.546(5)
_cell_measurement_temperature    173(2)
_cell_volume                     4149(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            2314
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    1.106
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1824
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.49(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2314
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0402P)^2^+11.3607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0727
_reflns_number_gt                2114
_reflns_number_total             2314
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0262381si20030120_104641.cif
_cod_data_source_block           agcarbene
_cod_depositor_comments
;

2021-12-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C42 H48 Ag2 Cl2 I0 N4'
_cod_original_formula_weight         895.48
_cod_original_formula_units_Z            4
_cod_database_code               4313322