Unusual dimer formation of cyclometalated ruthenium NHC p-cymene complexes.
Schleicher, David; Tronnier, Alexander; Leopold, Hendrik; Borrmann, Horst; Strassner, Thomas; Dalton transactions (Cambridge, England : 2003) 45 (2016) 3260–3263; doi:10.1039/c6dt00100a

data_7038258
_publ_section_title
;
 Unusual dimer formation of cyclometalated ruthenium NHC p-cymene
 complexes.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3260
_journal_page_last               3263
_journal_paper_doi               10.1039/c6dt00100a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C32 H12 B F24 1-, C40 H44 Br2 Cl N4 Ru2 1+'
_chemical_formula_sum            'C72 H56 B Br2 Cl F24 N4 Ru2'
_chemical_formula_weight         1841.42
_chemical_melting_point          418
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-12-10 deposited with the CCDC.
2016-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.2530(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8063(3)
_cell_length_b                   13.2266(3)
_cell_length_c                   41.5510(11)
_cell_measurement_reflns_used    40852
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.5
_cell_volume                     7526.9(3)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXLT (Sheldrick, 2014)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
scan:
    Number of images: 800
               Slice: -120.0000 - 280.0000
         Image width: 0.5000
            Exp time: 60.0000
       Rotation axis: Phi
               Omega: -15.0000
                 Chi: -25.0000
                 Phi: 0.0000
                 XTD: 48.9600
              2theta: -25.0000
scan:
    Number of images: 800
               Slice: -120.0000 - 280.0000
         Image width: 0.5000
            Exp time: 60.0000
       Rotation axis: Phi
               Omega: -30.0000
                 Chi: -10.0000
                 Phi: 0.0000
                 XTD: 48.9600
              2theta: -25.0000
scan:
    Number of images: 800
               Slice: -120.0000 - 280.0000
         Image width: 0.5000
            Exp time: 12.0000
       Rotation axis: Phi
               Omega: -10.0000
                 Chi: -10.0000
                 Phi: 0.0000
                 XTD: 48.9600
              2theta: -12.0000

;
_diffrn_measurement_device       'AFC7: Eulerian 4 circle'
_diffrn_measurement_device_type
;
 Rigaku Saturn724+ CCD (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \f-scans'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.004798
_diffrn_orient_matrix_UB_12      0.023601
_diffrn_orient_matrix_UB_13      -0.068929
_diffrn_orient_matrix_UB_21      -0.061176
_diffrn_orient_matrix_UB_22      0.040552
_diffrn_orient_matrix_UB_23      0.018143
_diffrn_orient_matrix_UB_31      0.013852
_diffrn_orient_matrix_UB_32      0.019754
_diffrn_orient_matrix_UB_33      0.002555
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            138680
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         1.617
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.602
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.587
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_description       prism
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.462
_exptl_crystal_size_mid          0.385
_exptl_crystal_size_min          0.172
_refine_diff_density_max         1.180
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1197
_refine_ls_number_reflns         16437
_refine_ls_number_restraints     384
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0515
_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^)+(0.0694P)^2^+5.7249P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1428
_reflns_number_gt                14732
_reflns_number_total             16437
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt00100a2.cif
_cod_data_source_block           compound_7
_cod_depositor_comments
'Adding full bibliography for 7038257--7038259.cif.'
_cod_database_code               7038258
_shelx_estimated_absorpt_t_min   0.525
_shelx_estimated_absorpt_t_max   0.770
_shelx_res_checksum              62504