Homoleptic 'sandwich' complexes of substituted tris(methimazolyl)borate ligands with ruthenium, rhodium and palladium.
Bailey, Philip J.; Bell, Nicola L.; Nichol, Gary S.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 11281–11294; doi:10.1039/c3dt51150b

data_7023299
_publ_section_title
;
 Homoleptic 'sandwich' complexes of substituted tris(methimazolyl)borate
 ligands with ruthenium, rhodium and palladium.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11281
_journal_page_last               11294
_journal_paper_doi               10.1039/c3dt51150b
_journal_volume                  42
_journal_year                    2013
_chemical_compound_source        'Nicola Bell'
_chemical_formula_sum            'C40 H57 B2 F18 N17 P3 Ru S6'
_chemical_formula_weight         1525.98
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.030(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.6714(7)
_cell_length_b                   18.3557(6)
_cell_length_c                   17.4348(5)
_cell_measurement_reflns_used    6342
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      58.8555
_cell_measurement_theta_min      3.1202
_cell_volume                     6908.7(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector_area_resol_mean 10.3147
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_av_sigmaI/netI    0.0794
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9923
_diffrn_reflns_theta_full        58.93
_diffrn_reflns_theta_max         58.93
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    5.013
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3092
_exptl_crystal_recrystallization_method
'diffusion of Et2O into MeOH/MeCN solution'
_exptl_crystal_size_max          0.1769
_exptl_crystal_size_mid          0.0378
_exptl_crystal_size_min          0.0330
_platon_squeeze_details
;
;
_refine_diff_density_max         2.235
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     926
_refine_ls_number_reflns         9923
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0894
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1380P)^2^+27.1268P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2466
_refine_ls_wR_factor_ref         0.2696
_reflns_number_gt                6441
_reflns_number_total             9923
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3dt51150b.txt
_cod_data_source_block           pb2006-sr
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-07
;
_cod_database_code               7023299
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_theta     58.86
_reflns_odcompleteness_iscentric 1