μ~3~-Chlorido-tris(bis{1-[2-(dimethylamino)ethyl]-3-methylimidazol-2-ylidene}silver(I)) dichloride
Topf, Christoph; Leitner, Sebastian; Monkowius, Uwe; Acta Crystallographica Section E 68 (2012) m272–; doi:10.1107/S1600536812004473

data_2233748
_publ_section_title
;
 \m~3~-Chlorido-tris(bis{1-[2-(dimethylamino)ethyl]-3-methylimidazol-2-ylidene}silver(I))
 dichloride
;
_journal_coeditor_code           BT5811
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m272
_journal_paper_doi               10.1107/S1600536812004473
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ag (C8 H15 N3)2] Cl'
_chemical_formula_moiety         'C16 H30 Ag N6 +, Cl -'
_chemical_formula_sum            'C16 H30 Ag Cl N6'
_chemical_formula_weight         439.78
_chemical_name_systematic
;
\m~3~-Chlorido-tris(bis{1-[2-(dimethylamino)ethyl]-3-methylimidazol-2-
ylidene}silver(I)) dichloride
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'APEX2 v2010.1-2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   12.7300(16)
_cell_length_b                   12.7300(16)
_cell_length_c                   66.789(12)
_cell_measurement_temperature    200.(2)
_cell_volume                     9373(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200.(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART X2S'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_source         'sealed MicroFocus tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       79
_diffrn_reflns_limit_l_min       -79
_diffrn_reflns_number            18593
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    1.106
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4176
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.31
_refine_diff_density_max         1.275
_refine_diff_density_min         -0.458
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1859
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0504P)^2^+47.4314P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                1590
_reflns_number_total             1859
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5811.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2017-05-12
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C48 H90 Ag3 Cl3 N18'
_cod_original_formula_weight         1349.34
_cod_original_formula_moiety         'C48 H90 Ag3 Cl1 N18 2+, 2(Cl -)'
_cod_original_formula_iupac          '[Ag3 Cl (C8 H15 N3)2] Cl2'
_cod_original_formula_units_Z            6
_cod_original_cell_volume        9373.(2)
_cod_database_code               2233748
_cod_database_fobs_code          2233748