Syntheses and Structures of Two Series of Coordination Frameworks Based on the Assembly of 1,3,5-Benzenetriacetic Acid with Lanthanide Metal Salts
Zhang, Zheng-Hua; Shen, Zhong-Liang; Okamura, Taka-aki; Zhu, Hui-Fang; Sun, Wei-Yin; Ueyama, Norikazu; Crystal Growth & Design 5 (2005) 1191–; doi:10.1021/cg049600q

data_4504889
_publ_section_title
;
 Syntheses and Structures of Two Series of Coordination Frameworks Based
 on the Assembly of 1,3,5-Benzenetriacetic Acid with Lanthanide Metal
 Salts
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1191
_journal_paper_doi               10.1021/cg049600q
_journal_volume                  5
_journal_year                    2005
_chemical_formula_moiety         'C24 H28 Ce2 O17 '
_chemical_formula_sum            'C24 H28 Ce2 O17'
_chemical_formula_weight         868.70
_chemical_name_systematic
; 
[Ce2(bta)2(H2O)3]-2(H2O)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                118.949(19)
_cell_angle_beta                 108.30(2)
_cell_angle_gamma                98.387(18)
_cell_formula_units_Z            2
_cell_length_a                   11.812(7)
_cell_length_b                   12.444(8)
_cell_length_c                   12.522(9)
_cell_measurement_reflns_used    8444
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.2
_cell_volume                     1427.5(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1129
_diffrn_reflns_av_sigmaI/netI    0.2260
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14181
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    3.229
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.021
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.188
_refine_diff_density_min         -1.617
_refine_diff_density_rms         0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.752
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6480
_refine_ls_number_restraints     246
_refine_ls_restrained_S_all      0.738
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0504
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0662
_reflns_number_gt                3052
_reflns_number_total             6480
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg049600qsi20041127_080139.cif
_cod_data_source_block           2b
_cod_original_cell_volume        1427.5(16)
_cod_database_code               4504889