The structures of two scorpionates: thallium tetrakis(3-phenyl-1<i>H</i>-pyrazol-1-yl)borate and potassium tetrakis(3-cyclopropyl-1<i>H</i>-pyrazol-1-yl)borate
Infantes, Lourdes; Claramunt, Rosa M.; Sanz, Dionisia; Alkorta, Ibon; Elguero, José; Acta Crystallographica Section C 72 (2016) 819–825; doi:10.1107/S2053229616007385

data_2020601
_publ_section_title
;
 The structures of two scorpionates: thallium
 tetrakis(3-phenyl-1<i>H</i>-pyrazol-1-yl)borate and potassium
 tetrakis(3-cyclopropyl-1<i>H</i>-pyrazol-1-yl)borate
;
_journal_coeditor_code           YP3117
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              819
_journal_page_last               825
_journal_paper_doi               10.1107/S2053229616007385
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Tl (C36 H28 B N8)]'
_chemical_formula_moiety         'C36 H28 B N8 Tl'
_chemical_formula_sum            'C36 H28 B N8 Tl'
_chemical_formula_weight         787.85
_chemical_name_systematic
'[Tetrakis(3-phenyl-1<i>H</i>-pyrazol-1-yl)borato]thallium(I)'
_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
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.463(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9552(6)
_cell_length_b                   13.1693(8)
_cell_length_c                   24.7993(14)
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      74.32
_cell_measurement_theta_min      3.57
_cell_volume                     3250.2(3)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008) and
ORTEP-3 for Windows (Farrugia , 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2014 (Burla <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            45124
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.488
_diffrn_reflns_theta_min         3.566
_exptl_absorpt_coefficient_mu    9.855
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.2175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.61
_exptl_crystal_description       prism
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.415
_refine_diff_density_min         -1.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         6614
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0358P)^2^+1.7721P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                5748
_reflns_number_total             6614
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yp3117sup1.cif
_cod_data_source_block           comp1
_cod_depositor_comments
'Adding full bibliography for 2020601--2020602.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2020601
_cod_database_fobs_code          2020601