Two Ce-containing 3D metal‒organic frameworks: In situ formation of ligand (DDPD)
Cao, Xinyu; Yu, Liqiong; Huang, Rudan; Journal of Solid State Chemistry 210 (2014) 74–78; doi:10.1016/j.jssc.2013.10.045

data_1562475
_publ_section_title
;
 Two Ce-containing 3D metal--organic frameworks: In situ formation of
 ligand (DDPD)
;
_journal_issue                   1
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              74
_journal_page_last               78
_journal_paper_doi               10.1016/j.jssc.2013.10.045
_journal_volume                  210
_journal_year                    2014
_chemical_formula_sum            'C24 H19 Ce O18.5'
_chemical_formula_weight         743.51
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 104.217(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.349(7)
_cell_length_b                   10.144(3)
_cell_length_c                   18.028(5)
_cell_measurement_temperature    298(2)
_cell_volume                     5203(2)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13149
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    1.843
_exptl_absorpt_correction_T_max  0.8974
_exptl_absorpt_correction_T_min  0.7569
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.898
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2952
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         4579
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0250
_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^)+(0.0239P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0499
_refine_ls_wR_factor_ref         0.0529
_reflns_number_gt                3434
_reflns_number_total             4579
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2014-210-74.cif
_cod_data_source_block           061003a
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C24 H19 Ce O18.50'
_cod_database_code               1562475