Lanthanide-Organic Cation Frameworks with Zeolite Gismondine Topology and Large Cavities from Intersected Channels Templated by Polyoxometalate Counterions
Chun-Hong Li; Kun-Lin Huang; Ying-Nan Chi; Xi Liu; Zhan-Gang Han; Long Shen; Chang-Wen Hu; Inorganic Chemistry 48 (2009) 2010–2017; doi:10.1021/ic801846h

data_4301550
_publ_section_title
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Lanthanide-Organic Cation Frameworks with Zeolite Gismondine Topology and
Large Cavities from Intersected Channels Templated by Polyoxometalate
Counterions
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2010
_journal_page_last               2017
_journal_paper_doi               10.1021/ic801846h
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C28 H48 Ce4 Mo12 N4 O74 Si'
_chemical_formula_weight         3364.55
_chemical_name_systematic
; 
 ? 
;
_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                 133.1180(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.753(3)
_cell_length_b                   15.7285(13)
_cell_length_c                   22.119(2)
_cell_measurement_reflns_used    6271
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.258
_cell_measurement_theta_min      2.395
_cell_volume                     7809.7(12)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.1728
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19414
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    4.279
_exptl_absorpt_correction_T_max  0.425
_exptl_absorpt_correction_T_min  0.288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs(Sheldrick,1996)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.862
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             6344
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.950
_refine_diff_density_min         -3.304
_refine_diff_density_rms         0.240
_refine_ls_extinction_coef       0.00041(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         6877
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.0847
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0540P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1901
_refine_ls_wR_factor_ref         0.2072
_reflns_number_gt                4066
_reflns_number_total             6877
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801846h_si_002_2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        7809.6(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4301550