Hydrolytic Synthesis and Structural Characterization of Lanthanide Hydroxide Clusters Supported by Nicotinic Acid
Xiang-Jian Kong; La-Sheng Long; Lan-Sun Zheng; Ruiyao Wang; Zhiping Zheng; Inorganic Chemistry 48 (2009) 3268–3273; doi:10.1021/ic802357m

data_4301855
_publ_section_title
;
Hydrolytic Synthesis and Structural Characterization of Lanthanide
Hydroxide Clusters Supported by Nicotinic Acid
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3268
_journal_page_last               3273
_journal_paper_doi               10.1021/ic802357m
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C30 H58 Cl8 Eu4 N5 O60.5'
_chemical_formula_weight         2348.25
_chemical_name_systematic
;
 ?
;
_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                89.9210(10)
_cell_angle_beta                 87.6400(10)
_cell_angle_gamma                78.2150(10)
_cell_formula_units_Z            2
_cell_length_a                   13.3198(10)
_cell_length_b                   14.0587(10)
_cell_length_c                   18.9634(14)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    119(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.36
_cell_volume                     3473.2(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      119(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38432
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    4.000
_exptl_absorpt_correction_T_max  0.5496
_exptl_absorpt_correction_T_min  0.2396
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2290
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.966
_refine_diff_density_min         -1.977
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     958
_refine_ls_number_reflns         14885
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0268P)^2^+23.5975P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0854
_reflns_number_gt                13769
_reflns_number_total             14885
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802357m_si_002.cif
_cod_data_source_block           compound_1
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C30 H58 Cl8 Eu4 N5 O60.50'
_cod_database_code               4301855