Novel pyrazolate coordination modes and unusual Tl · · · Tl or Tl-π-(phenyl) interactions in the crystal structures of [{Tl3(Ph2pz)3}n], [{Tl4(Ph2pz)4}n], [{Tl4(Ph2pz)3(OH)}2] and [{Tl4(MePhpz)3(OH)}n] (Ph2pz = 3,5-diphenylpyrazolate; MePhpz = 3-methyl-5-phenylpyrazolate)
Deacon, Glen B.; Delbridge, Ewan E.; Forsyth, Craig M.; Skelton, Brian W.; White, Allan H.; Journal of the Chemical Society, Dalton Transactions  (2000) 745–; doi:10.1039/a909048g

data_7009166
_publ_section_title
;
 Novel pyrazolate coordination modes and unusual
 Tl&#x200A;&#x200A;&#x00B7;&#x2005;&#x00B7;&#x2005;&#x00B7;&#x200A;&#x200A;Tl
 or Tl-\p-(phenyl) interactions in the crystal structures of
 [{Tl3(Ph2pz)3}n], [{Tl4(Ph2pz)4}n], [{Tl4(Ph2pz)3(OH)}2] and
 [{Tl4(MePhpz)3(OH)}n] (Ph2pz&#x2005;=&#x2005;3,5-diphenylpyrazolate;
 MePhpz&#x2005;=&#x2005;3-methyl-5-phenylpyrazolate)
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              745
_journal_paper_doi               10.1039/a909048g
_journal_year                    2000
_chemical_formula_sum            'C45 H33 N6 Tl3'
_chemical_formula_weight         1270.95
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 96.587(4)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   9.495(2)
_cell_length_b                   15.506(3)
_cell_length_c                   26.159(5)
_cell_measurement_reflns_used    3638
_cell_measurement_temperature    153
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     3826.0(13)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      153
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .072
_diffrn_reflns_av_sigmaI/netI    .167
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            42807
_diffrn_reflns_theta_max         24.88
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    12.646
_exptl_absorpt_correction_T_max  0.617
_exptl_absorpt_correction_T_min  0.262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.206
_exptl_crystal_description       wedge
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .1
_refine_diff_density_max         3.919
_refine_diff_density_min         -2.695
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       1508(200)
_refine_ls_extinction_expression 'Eq22 p292 "Cryst. Comp." Munksgaard 1970'
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   1.443
_refine_ls_goodness_of_fit_ref   1.742
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     233
_refine_ls_number_reflns         4072
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .125
_refine_ls_R_factor_gt           .064
_refine_ls_shift/su_max          .027
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .076
_refine_ls_wR_factor_ref         .071
_reflns_d_resolution_high        .845
_reflns_d_resolution_low         13.28
_reflns_Friedel_coverage         0
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              30
_reflns_limit_l_min              -30
_reflns_number_gt                4072
_reflns_number_total             6654
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            a909048g.txt
_cod_data_source_block           tly
_cod_original_sg_symbol_Hall     -p_2yn
_cod_original_sg_symbol_H-M      P_1_21/n_1
_cod_database_code               7009166