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_4504886
_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         'C12 H21 Ce O12 '
_chemical_formula_sum            'C12 H21 Ce O12'
_chemical_formula_weight         497.41
_chemical_name_systematic
; 
[Ce(bta)(H2O)2]-4(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                64.170(18)
_cell_angle_beta                 79.98(2)
_cell_angle_gamma                73.431(19)
_cell_formula_units_Z            2
_cell_length_a                   8.582(5)
_cell_length_b                   10.956(6)
_cell_length_c                   11.217(7)
_cell_measurement_reflns_used    5562
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     908.4(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0972
_diffrn_reflns_av_sigmaI/netI    0.2254
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9101
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    2.563
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         4.981
_refine_diff_density_min         -1.324
_refine_diff_density_rms         0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4117
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.0763
_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^)+(0.0650P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1716
_refine_ls_wR_factor_ref         0.1797
_reflns_number_gt                2113
_reflns_number_total             4117
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg049600qsi20041127_080139.cif
_cod_data_source_block           1b
_cod_original_cell_volume        908.4(10)
_cod_database_code               4504886