New Structural Motifs Resulting from Internal Constraints in Chelating Bis(NHC) Ligands: A Dinuclear Ruthenium(II) Complex Featuring an η2-Arene Binding Mode and a Remarkable New Tetrameric Silver(I) Halide Form
Simpson, Peter V.; Brown, David H.; Skelton, Brian W.; White, Allan H.; Baker, Murray V.; Organometallics 34 (2015) 2508–; doi:10.1021/om5012165

data_4085592
_publ_section_title
;
 New Structural Motifs Resulting from Internal Constraints in Chelating
 Bis(NHC) Ligands: A Dinuclear Ruthenium(II) Complex Featuring an
 \h2-Arene Binding Mode and a Remarkable New Tetrameric Silver(I) Halide
 Form
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2508
_journal_paper_doi               10.1021/om5012165
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C80 H108 Ag4 Br4 N8 O8, C2 H3 N'
_chemical_formula_sum            'C82 H111 Ag4 Br4 N9 O8'
_chemical_formula_weight         2101.92
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2yn'
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_cell_angle_beta                 91.9280(10)
_cell_angle_gamma                90
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_cell_length_a                   14.66770(10)
_cell_length_b                   35.8151(3)
_cell_length_c                   17.1801(2)
_cell_measurement_reflns_used    36526
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.0503
_cell_measurement_theta_min      2.5683
_cell_volume                     9020.03(14)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_collection
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        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_orient_matrix_UB_11      -0.1039812799
_diffrn_orient_matrix_UB_12      0.0008240046
_diffrn_orient_matrix_UB_13      -0.0157406239
_diffrn_orient_matrix_UB_21      0.0142813607
_diffrn_orient_matrix_UB_22      0.0186648911
_diffrn_orient_matrix_UB_23      -0.0797926907
_diffrn_orient_matrix_UB_31      0.0048018867
_diffrn_orient_matrix_UB_32      -0.0387200889
_diffrn_orient_matrix_UB_33      -0.038574845
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
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_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       19
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_diffrn_reflns_number            87468
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_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    9.376
_exptl_absorpt_correction_T_max  0.535
_exptl_absorpt_correction_T_min  0.231
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
       CrysAlisPro, Oxford Diffraction Ltd.

;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             4232
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.696
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     977
_refine_ls_number_reflns         15885
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0609P)^2^+71.5194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.157
_reflns_number_gt                13527
_reflns_number_total             15885
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om5012165_si_002.cif
_cod_data_source_block           ps290a
_cod_depositor_comments
'Adding full bibliography for 4085592--4085594.cif.'
_cod_original_sg_symbol_Hall     '-p 2yn'
_cod_database_code               4085592