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_4504729
_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            'C148 H289 B108 Ce2 Co6 N23 O28'
_chemical_formula_weight         4640.32
_chemical_name_systematic
; 
 octaaquo-4,4'-bipyridinecerium(III) cobalt (III) bis(dicarbollide)
hydrate 4,4-bipyridine ethanol clathrate
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.0823(1)
_cell_length_b                   32.1080(3)
_cell_length_c                   35.4399(3)
_cell_measurement_temperature    173(2)
_cell_volume                     23989.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.1035
_diffrn_reflns_av_sigmaI/netI    0.0929
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            134784
_diffrn_reflns_theta_full        22.99
_diffrn_reflns_theta_max         22.99
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_T_max  1.206
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             9520
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.821
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.176
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.588(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2752
_refine_ls_number_reflns         32534
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0735
_refine_ls_shift/su_max          2.452
_refine_ls_shift/su_mean         0.043
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1611P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1967
_refine_ls_wR_factor_ref         0.2249
_reflns_number_gt                23939
_reflns_number_total             32534
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050504esi20051209_114101.cif
_cod_data_source_block           c:
_cod_original_sg_symbol_H-M      Pca21
_cod_database_code               4504729