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_4504733
_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            'C273 H525 B216 Co12 Ho3 N42 O31.5'
_chemical_formula_weight         8437.26
_chemical_name_systematic
; 
hexaaquobis(4,4'-bipyridine)holmium(III) heptaaquo-4,4'-bipyridineholmium(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                97.532(4)
_cell_angle_beta                 95.524(4)
_cell_angle_gamma                94.950(4)
_cell_formula_units_Z            2
_cell_length_a                   13.7506(13)
_cell_length_b                   29.005(3)
_cell_length_c                   54.610(5)
_cell_measurement_temperature    150(2)
_cell_volume                     21384(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0789
_diffrn_reflns_av_sigmaI/netI    0.0825
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       70
_diffrn_reflns_limit_l_min       -70
_diffrn_reflns_number            394962
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         0.71
_exptl_absorpt_coefficient_mu    1.060
_exptl_absorpt_correction_T_max  0.9200
_exptl_absorpt_correction_T_min  0.7079
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             8628
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         '5.772 (1.09 A from Ho3)'
_refine_diff_density_min         -8.145
_refine_diff_density_rms         0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.718
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     5093
_refine_ls_number_reflns         97995
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      2.717
_refine_ls_R_factor_all          0.1830
_refine_ls_R_factor_gt           0.1649
_refine_ls_shift/su_max          5.876
_refine_ls_shift/su_mean         0.222
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4087
_refine_ls_wR_factor_ref         0.4145
_reflns_number_gt                80388
_reflns_number_total             97995
_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:

'_exptl_absorpt_correction_type' value 'multiscan' changed to
'multi-scan' 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_cell_volume        21384(3)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C273 H525 B216 Co12 Ho3 N42 O31.50'
_cod_database_code               4504733