A family of 3D lanthanide oxalatosuccinate with rare structures: 3D host framework incorporating a 3D alkali metal guest lattice
Zhu, Ping; Gu, Wen; Liu, Mei-Ling; Song, Hai-Bin; Liu, Xin; Gao, Yue-Qiang; Duan, Hong-Yue; Yan, Shi-Ping; Liao, Dai-Zheng; CrystEngComm 11 (2009) 351–; doi:10.1039/b804956d

data_7200153
_publ_section_title
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 A family of 3D lanthanide oxalatosuccinate with rare structures: 3D
 host framework incorporating a 3D alkali metal guest lattice
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              351
_journal_paper_doi               10.1039/b804956d
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C5 H6 N0 Na O10 Tb'
_chemical_formula_weight         408.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 93.053(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.210(4)
_cell_length_b                   9.381(5)
_cell_length_c                   15.633(9)
_cell_measurement_reflns_used    2120
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.3
_cell_volume                     909.4(9)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_sigmaI/netI    0.0774
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8199
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.874
_exptl_absorpt_correction_T_max  0.4053
_exptl_absorpt_correction_T_min  0.3656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_density_diffrn    2.980
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         3.481
_refine_diff_density_min         -1.659
_refine_diff_density_rms         0.283
_refine_ls_extinction_coef       0.0014(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   0.906
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         1556
_refine_ls_number_restraints     162
_refine_ls_restrained_S_all      0.872
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0001P)^2^+33.5805P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                1279
_reflns_number_total             1556
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b804956d.txt
_cod_data_source_block           shelxla
_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        909.5(9)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7200153