Crystal structure of bis(1,3-dimethoxyimidazolin-2-ylidene)silver(I) hexafluoridophosphate, N-heterocyclic carbene (NHC) complex
Rietzler, Barbara; Laus, Gerhard; Kahlenberg, Volker; Schottenberger, Herwig; Acta Crystallographica Section E 71 (2015) m251–m252; doi:10.1107/S2056989015023130

data_2241395
_publ_section_title
;
 Crystal structure of bis(1,3-dimethoxyimidazolin-2-ylidene)silver(I)
 hexafluoridophosphate, N-heterocyclic carbene (NHC) complex
;
_journal_coeditor_code           BQ2402
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m251
_journal_page_last               m252
_journal_paper_doi               10.1107/S2056989015023130
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Ag (C5 H8 N2 O2)2] P F6'
_chemical_formula_moiety         'C10 H16 Ag N4 O4 +, F6 P -'
_chemical_formula_sum            'C10 H16 Ag F6 N4 O4 P'
_chemical_formula_weight         509.11
_chemical_name_systematic
;
Bis(1,3-dimethoxyimidazolin-2-ylidene)silver(I)
hexafluoridophosphate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                109.481(9)
_cell_angle_beta                 100.698(8)
_cell_angle_gamma                100.052(8)
_cell_formula_units_Z            2
_cell_length_a                   7.5254(7)
_cell_length_b                   11.7221(12)
_cell_length_c                   11.8697(12)
_cell_measurement_reflns_used    2189
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      28.5368
_cell_measurement_theta_min      3.1425
_cell_volume                     937.84(18)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR2002 (Burla <i>et al.</i>,  2003)
;
_diffrn_ambient_temperature      243(2)
_diffrn_detector_area_resol_mean 10.3575
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Agilent Xcalibur (Ruby, Gemini ultra)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5767
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    1.24
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.77029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prismatic fragment'
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.595
_refine_ls_extinction_coef       0.0166(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL97 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3398
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0489P)^2^+1.0584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.109
_reflns_number_gt                2814
_reflns_number_total             3398
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bq2402sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        937.84(17)
_cod_database_code               2241395
_cod_database_fobs_code 2241395