{Tris[3-(adamantan-1-yl)-5-isopropylpyrazol-1-yl-κN(2)]hydroborato}thallium(I): the scorpionate with the most bulk?
Fujisawa, Kiyoshi; Takisawa, Hideyuki; Acta crystallographica. Section C, Crystal structure communications 69 (2013) 986–989; doi:10.1107/S0108270113021677

data_2311607
_publ_section_title
;
 {Tris[3-(adamantan-1-yl)-5-isopropylpyrazol-1-yl-\kN(2)]hydroborato}thallium(I):
 the scorpionate with the&#x00A0;most bulk?
;
_journal_issue                   'Pt 9'
_journal_name_full
'Acta crystallographica. Section C, Crystal structure communications'
_journal_page_first              986
_journal_page_last               989
_journal_paper_doi               10.1107/S0108270113021677
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Tl (C48 H70 B N6)]'
_chemical_formula_moiety         'C48 H70 B N6 Tl'
_chemical_formula_sum            'C48 H70 B N6 Tl'
_chemical_formula_weight         946.30
_chemical_name_systematic
{Tris[3-(adamantan-1-yl)-5-isopropylpyrazol-1-yl-\k<i>N</i>^2^]hydroborato}thallium(I)
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.6620(14)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   14.6558(17)
_cell_length_b                   11.6017(13)
_cell_length_c                   27.148(4)
_cell_measurement_reflns_used    13331
_cell_measurement_temperature    198
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.00
_cell_volume                     4485.4(10)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_computing_molecular_graphics    'CrystalStructure (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      198
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            33700
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.635
_exptl_absorpt_correction_T_max  0.403
_exptl_absorpt_correction_T_min  0.227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1944.00
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.900
_refine_diff_density_min         -1.760
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     505
_refine_ls_number_reflns         10228
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                9490
_reflns_number_total             10228
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            yp3044sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        4485.4(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2311607