Fluxional rhodium scorpionate complexes of the hydrotris(methimazolyl)borate (Tm) ligand and their static boratrane derivatives.
López-Gómez, María J; Connelly, Neil G.; Haddow, Mairi F.; Hamilton, Alex; Orpen, A. Guy; Dalton transactions (Cambridge, England : 2003) 39 (2010) 5221–5230; doi:10.1039/c000651c

data_7025425
_publ_section_title
;
 Fluxional rhodium scorpionate complexes of the
 hydrotris(methimazolyl)borate (Tm) ligand and their static boratrane
 derivatives.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5221
_journal_page_last               5230
_journal_paper_doi               10.1039/c000651c
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C24 H30 B2 F2 N12 Rh S6, 3(C H2 Cl2), F6 P'
_chemical_formula_sum            'C27 H36 B2 Cl6 F8 N12 P Rh S6'
_chemical_formula_weight         1241.24
_chemical_name_systematic
;
?
;
_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_creation_method           SHELXL-97
_cell_angle_alpha                102.385(2)
_cell_angle_beta                 95.605(2)
_cell_angle_gamma                100.385(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0886(4)
_cell_length_b                   10.6024(4)
_cell_length_c                   23.2459(8)
_cell_measurement_reflns_used    9414
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.5495
_cell_measurement_theta_min      2.787
_cell_volume                     2364.64(16)
_computing_cell_refinement       'Apex II (Bruker-AXS, 2007)'
_computing_data_collection       'Apex II (Bruker-AXS, 2007)'
_computing_data_reduction
;
SAINT v7.34A (Bruker-AXS, 2007) & XPREP v2005/4 (Bruker-AXS, 2005)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker-AXS Kappa'
_diffrn_measurement_method       '\w & \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            93913
_diffrn_reflns_theta_full        30.59
_diffrn_reflns_theta_max         30.59
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    1.070
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs - Bruker 2007'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.187
_refine_diff_density_min         -2.031
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         14420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0368P)^2^+6.8049P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1032
_reflns_number_gt                11975
_reflns_number_total             14420
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c000651c.txt
_cod_data_source_block           9
_cod_original_cell_volume        2364.64(15)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7025425