Hydrolytic synthesis and structural characterization of five hexanuclear oxo-hydroxo lanthanide clusters
Tong, Yu-Zhang; Wang, Qing-Lun; Yang, Guang; Yang, Guang-Ming; Yan, Shi-Ping; Liao, Dai-Zheng; Cheng, Peng; CrystEngComm 12 (2010) 543–; doi:10.1039/b914208h

data_7211766
_publ_section_title
;
 Hydrolytic synthesis and structural characterization of five hexanuclear
 oxo-hydroxo lanthanide clusters
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              543
_journal_paper_doi               10.1039/b914208h
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C12 H30 Cl4 Ho3 N12 O14.5'
_chemical_formula_weight         1211.07
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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                108.72(3)
_cell_angle_beta                 106.11(3)
_cell_angle_gamma                96.88(3)
_cell_formula_units_Z            2
_cell_length_a                   11.622(2)
_cell_length_b                   12.889(3)
_cell_length_c                   14.169(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      3.04
_cell_volume                     1879.7(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0884
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11222
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    6.605
_exptl_absorpt_correction_T_max  0.3517
_exptl_absorpt_correction_T_min  0.3517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.140
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1142
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.285
_refine_diff_density_min         -2.319
_refine_diff_density_rms         0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6589
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0539
_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^)+(0.0695P)^2^+1.8076P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1417
_reflns_number_gt                5610
_reflns_number_total             6589
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b914208h.txt
_cod_data_source_block           shelxs2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1879.7(7)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C12 H30 Cl4 Ho3 N12 O14.50'
_cod_database_code               7211766