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_7027890
_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            'C31 H32 B Gd N11 O7.5'
_chemical_formula_weight         846.74
_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
_cell_angle_alpha                70.236(12)
_cell_angle_beta                 71.349(7)
_cell_angle_gamma                79.566(8)
_cell_formula_units_Z            2
_cell_length_a                   10.0077(12)
_cell_length_b                   13.0213(13)
_cell_length_c                   14.719(3)
_cell_measurement_reflns_used    228
_cell_measurement_temperature    173(2)
_cell_volume                     1704.6(5)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1995)'
_computing_publication_material  'SHELXTL (Sheldrick, 1995)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1995)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1995)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens SMART CCD Area Detector'
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0462
_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       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17644
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    2.011
_exptl_absorpt_correction_T_max  0.694165
_exptl_absorpt_correction_T_min  0.589354
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Clear/white
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_description       Cube
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.015
_refine_ls_goodness_of_fit_obs   0.997
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         7705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_restrained_S_obs      0.997
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_obs          0.0245
_refine_ls_shift/esd_max         0.096
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0299P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0620
_refine_ls_wR_factor_obs         0.0563
_reflns_number_observed          6657
_reflns_number_total             7705
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b707936sup1.cif
_cod_data_source_block           /tintin3/people/sam/gim/gim
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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^)+(0.0299P)^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^)+(0.0299P)^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        1704.6(4)
_cod_original_formula_sum        'C31 H32 B Gd N11 O7.50'
_cod_database_code               7027890