Inorganic-organic hybrid compounds based on novel lanthanide-antimony oxohalide nanoclusters.
Hu, Bing; Zou, Guo-Dong; Feng, Mei-Ling; Huang, Xiao-Ying; Dalton transactions (Cambridge, England : 2003) 41 (2012) 9879–9881; doi:10.1039/c2dt30563a

data_7019802
_publ_section_title
;
 Inorganic-organic hybrid compounds based on novel lanthanide-antimony
 oxohalide nanoclusters.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9879
_journal_page_last               9881
_journal_paper_doi               10.1039/c2dt30563a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety
'3(C6 H8 N), C30 H24 Fe N6, C14 H9 Cl14 O24 Pr4 Sb12, H2 O'
_chemical_formula_sum            'C62 H59 Cl14 Fe N9 O25 Pr4 Sb12'
_chemical_formula_weight         3906.97
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   29.0009(4)
_cell_length_b                   23.0305(3)
_cell_length_c                   29.8285(4)
_cell_measurement_reflns_used    16230
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.2348
_cell_measurement_theta_min      2.3375
_cell_volume                     19922.6(5)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2003'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.2083
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w 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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            54409
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    5.692
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis CCD; Oxford, 2006'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             14448
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.693
_refine_diff_density_min         -1.407
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1219
_refine_ls_number_reflns         21551
_refine_ls_number_restraints     1219
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+4.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1615
_reflns_number_gt                16265
_reflns_number_total             21551
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30563a.txt
_cod_data_source_block           x2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     '-P 2ac 2ab '
_cod_original_sg_symbol_H-M      'P b c a '
_cod_database_code               7019802