Hydrogen-Bonded Superstructures of a Small Host Molecule and Lanthanide Aquo Ions
Ruksanna Ahmad; Ina Dix; Michaele J. Hardie; Inorganic Chemistry 42 (2003) 2182–2184; doi:10.1021/ic026071b

data_4313434
_publ_section_title
;
 Hydrogen-Bonded Superstructures of a Small Host Molecule and Lanthanide
 Aquo Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2182
_journal_page_last               2184
_journal_paper_doi               10.1021/ic026071b
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C191 H337.5 B81 Co4.5 Eu1.5 N5.5 O57'
_chemical_formula_weight         4991.90
_chemical_name_systematic
; 
 nona-aqua-europium(III)cobalt(III) bis(dicarbollide)
 cyclotriveratrylene hydrate acetonitrile clathrate 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 116.573(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   54.590(2)
_cell_length_b                   37.5788(17)
_cell_length_c                   31.8067(14)
_cell_measurement_temperature    100(2)
_cell_volume                     58357(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.049
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            200059
_diffrn_reflns_theta_full        20.82
_diffrn_reflns_theta_max         20.82
_diffrn_reflns_theta_min         0.68
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  0.9338
_exptl_absorpt_correction_T_min  0.7557
_exptl_absorpt_correction_type   'multipole expansion'
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             20792
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.11
_refine_diff_density_max         3.833
_refine_diff_density_min         -3.152
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.859
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     3139
_refine_ls_number_reflns         30548
_refine_ls_number_restraints     157
_refine_ls_restrained_S_all      1.865
_refine_ls_R_factor_all          0.1747
_refine_ls_R_factor_gt           0.1367
_refine_ls_shift/su_max          0.482
_refine_ls_shift/su_mean         0.027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4013
_refine_ls_wR_factor_ref         0.4421
_reflns_number_gt                21586
_reflns_number_total             30548
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic026071bsi20030127_012509.cif
_cod_data_source_block           c:
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        58356(4)
_cod_original_formula_sum        'C191 H337.50 B81 Co4.50 Eu1.50 N5.50 O57'
_cod_database_code               4313434