Complexes of the potentially hexadentate ligand bis{3-[6-(2,2′-bipyridyl)]pyrazol-1-yl}hydroborate with representative s-, p-, d- and f-block metal ions: factors promoting formation of mononuclear or double-helical dinuclear complexes
Fleming, James S.; Psillakis, Elefteria; Couchman, Samantha M.; Jeffery, John C.; McCleverty, Jon A.; Ward, Michael D.; Journal of the Chemical Society, Dalton Transactions  (1998) 537–; doi:10.1039/a707936b

data_7027891
_publ_section_title
;
 Complexes of the potentially hexadentate ligand
 bis{3-[6-(2,2&#x2032;-bipyridyl)]pyrazol-1-yl}hydroborate with
 representative s-, p-, d- and f-block metal ions: factors promoting
 formation of mononuclear or double-helical dinuclear complexes
;
_journal_issue                   4
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              537
_journal_paper_doi               10.1039/a707936b
_journal_year                    1998
_chemical_formula_sum            'C26 H20 B N8 Tl'
_chemical_formula_weight         659.68
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.533(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.608(4)
_cell_length_b                   17.775(4)
_cell_length_c                   15.910(4)
_cell_measurement_temperature    173(2)
_cell_volume                     4696.5(19)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_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  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18437
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    6.912
_exptl_absorpt_correction_type   'empirical - SADABS'
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.819
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.958
_refine_ls_goodness_of_fit_obs   1.024
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5356
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_restrained_S_obs      1.024
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_obs          0.0253
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0231P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0521
_refine_ls_wR_factor_obs         0.0480
_reflns_number_observed          4052
_reflns_number_total             5356
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b707936sup1.cif
_cod_data_source_block           /tintin3/people/sam/oil/oil
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0231P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0231P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4696.4(20)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7027891