Hydrogen-Bonded 3-D Network Structures of Lanthanide Aquo Ions and 4,4‘-Bipyridine with Carbaborane Anions
Cunha-Silva, Luis; Westcott, Aleema; Whitford, Nina; Hardie, Michaele J.; Crystal Growth & Design 6 (2006) 726–; doi:10.1021/cg050504e

data_4504732
_publ_section_title
;
 Hydrogen-Bonded 3-D Network Structures of Lanthanide Aquo Ions and
 4,4&#x2018;-Bipyridine with Carbaborane Anions
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              726
_journal_paper_doi               10.1021/cg050504e
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C275 H531 B216 Co12 N42 O32.5 Tb3'
_chemical_formula_weight         8465.30
_chemical_name_systematic
; 
hexaaquobis(4,4'-bipyridine)terbium(III) heptaaquo-4,4'-bipyridineterbium(III)  
cobalt (III) bis(dicarbollide) hydrate 4,4-bipyridine mono-protonated 4,4-bipyridine
ethanol clathrate
;
_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-97
_cell_angle_alpha                97.574(4)
_cell_angle_beta                 95.523(4)
_cell_angle_gamma                94.999(4)
_cell_formula_units_Z            2
_cell_length_a                   13.6898(9)
_cell_length_b                   28.882(2)
_cell_length_c                   54.376(4)
_cell_measurement_temperature    150(2)
_cell_volume                     21104(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0930
_diffrn_reflns_av_sigmaI/netI    0.0707
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       69
_diffrn_reflns_limit_l_min       -69
_diffrn_reflns_number            617486
_diffrn_reflns_theta_full        27.13
_diffrn_reflns_theta_max         27.13
_diffrn_reflns_theta_min         0.97
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_T_max  0.9605
_exptl_absorpt_correction_T_min  0.6990
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             8668
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.278
_refine_diff_density_min         -1.781
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     5233
_refine_ls_number_reflns         91689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0770
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0460P)^2^+139.1589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1716
_refine_ls_wR_factor_ref         0.1886
_reflns_number_gt                65010
_reflns_number_total             91689
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050504esi20051209_114101.cif
_cod_data_source_block           c:
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C275 H531 B216 Co12 N42 O32.50 Tb3'
_cod_database_code               4504732