Structures and Properties of Porous Coordination Polymers Based on Lanthanide Carboxylate Building Units
Yinfeng Han; Xiaoyan Li; Liqing Li; Chunlin Ma; Zhen Shen; You Song; Xiaozeng You; Inorganic Chemistry 49 (2010) 10781–10787; doi:10.1021/ic902194g

data_4317264
_publ_contact_author_email       hanyfeng@yahoo.cn
_publ_contact_author_name        'Yinfeng Han'
_publ_section_title
;
 Structures and Properties of Porous Coordination Polymers Based on
 Lanthanide Carboxylate Building Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10781
_journal_page_last               10787
_journal_paper_doi               10.1021/ic902194g
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C90 H81 Ce6 N6 O45, 3(C3 H7 N O)'
_chemical_formula_sum            'C99 H102 Ce6 N9 O48'
_chemical_formula_weight         3026.62
_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                86.547(2)
_cell_angle_beta                 79.811(2)
_cell_angle_gamma                73.123(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0987(13)
_cell_length_b                   17.768(2)
_cell_length_c                   29.159(3)
_cell_measurement_reflns_used    3365
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.58
_cell_measurement_theta_min      2.55
_cell_volume                     5415.5(10)
_computing_cell_refinement       'SAINTPLUS(Bruker, 2003)'
_computing_data_collection       'SMART(Bruker, 2003)'
_computing_data_reduction        SAINTPLUS
_computing_molecular_graphics    'SHELXTL(Bruker, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker Smart Apex 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  0.0714
_diffrn_reflns_av_sigmaI/netI    0.1021
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            27980
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    2.568
_exptl_absorpt_correction_T_max  0.5777
_exptl_absorpt_correction_T_min  0.5549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS(Sheldrick,2003)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2982
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         2.458
_refine_diff_density_min         -1.535
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1459
_refine_ls_number_reflns         19715
_refine_ls_number_restraints     990
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0430P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1377
_reflns_number_gt                13218
_reflns_number_total             19715
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902194g_si_002_02.cif
_cod_data_source_block           2Ce
_cod_original_cell_volume        5415.5(11)
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               4317264