Crystal structure of bis[1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene]silver(I) chloride tetrahydrofuran monosolvate
Sänger, Inge; Lerner, Hans-Wolfram; Bolte, Michael; Acta Crystallographica Section E 71 (2015) 544–546; doi:10.1107/S2056989015007525

data_2240666
_publ_section_title
;
 Crystal structure of
 bis[1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene]silver(I) chloride
 tetrahydrofuran monosolvate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              544
_journal_page_last               546
_journal_paper_doi               10.1107/S2056989015007525
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Ag (C27 H36 N2)2] Cl, C4 H8 O'
_chemical_formula_moiety         'C54 H72 Ag N4 +, Cl -, C4 H8 O'
_chemical_formula_sum            'C58 H80 Ag Cl N4 O'
_chemical_formula_weight         992.58
_chemical_name_systematic
;
Bis[1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene]silver(I)
chloride tetrahydrofuran monosolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 103.068(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9302(3)
_cell_length_b                   18.3390(5)
_cell_length_c                   26.0144(6)
_cell_measurement_reflns_used    115747
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.3
_cell_measurement_theta_min      2.0
_cell_volume                     5544.2(2)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2001)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2001)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie, 2001)
;
_computing_molecular_graphics
;
XP (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015), PLATON (Spek, 2009) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            111561
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.067
_diffrn_reflns_theta_min         2.075
_exptl_absorpt_coefficient_mu    0.452
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(X-AREA; Stoe & Cie, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.260
_refine_diff_density_max         1.030
_refine_diff_density_min         -1.373
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         15949
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0596P)^2^+3.8737P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1208
_reflns_number_gt                13800
_reflns_number_total             15949
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su5115sup1.cf
_cod_data_source_block           I
_cod_database_code               2240666
_shelx_estimated_absorpt_t_min   0.873
_shelx_estimated_absorpt_t_max   0.892
_shelx_hkl_checksum              20138
_shelx_res_checksum              42050
_shelxl_version_number           2014/6
_cod_database_fobs_code 2240666