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_4504731
_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            'C274 H531 B216 Co12 Gd3 N42 O32'
_chemical_formula_weight         8440.28
_chemical_name_systematic
; 
hexaaquobis(4,4'-bipyridine)gadolinium(III) heptaaquo-4,4'-bipyridinegadolinium(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                97.360(1)
_cell_angle_beta                 95.380(10)
_cell_angle_gamma                94.850(10)
_cell_formula_units_Z            2
_cell_length_a                   13.6324(1)
_cell_length_b                   25.8631(2)
_cell_length_c                   54.1286(4)
_cell_measurement_temperature    150(2)
_cell_volume                     18753.5(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.483
_diffrn_measured_fraction_theta_max 0.483
_diffrn_measurement_device_type  CCD
_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  0.1092
_diffrn_reflns_av_sigmaI/netI    0.1391
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_number            109739
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    1.107
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             8642
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.599
_refine_diff_density_min         -1.165
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2470
_refine_ls_number_reflns         44768
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1604
_refine_ls_R_factor_gt           0.0875
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1117P)^2^+149.6250P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2103
_refine_ls_wR_factor_ref         0.2534
_reflns_number_gt                26179
_reflns_number_total             44768
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050504esi20051209_114101.cif
_cod_data_source_block           c:
_cod_original_cell_volume        18753.5(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4504731