Layered lanthanide molybdate pillared by chiral [lambda-Mo2O4EDTA]2-.
Luo, Junjian; Xu, Li; Inorganic chemistry 45 (2006) 11030–11034; doi:10.1021/ic0611793

data_4350546
_publ_section_title
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 Layered lanthanide molybdate pillared by chiral [lambda-Mo2O4EDTA]2-.
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_journal_issue                   26
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11030
_journal_page_last               11034
_journal_paper_doi               10.1021/ic0611793
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C10 H16 Gd2 Mo4 N2 O22'
_chemical_formula_weight         1214.51
_chemical_name_common            '[GdMoO4]2[Mo2O4EDTA]'
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2 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                 109.832(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.2998(6)
_cell_length_b                   10.5426(6)
_cell_length_c                   12.0585(7)
_cell_measurement_reflns_used    3035
_cell_measurement_temperature    293(2)
_cell_volume                     1231.73(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'SIMENS SMART 1k CCD'
_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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3417
_diffrn_reflns_theta_full        25.67
_diffrn_reflns_theta_max         25.67
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    7.385
_exptl_absorpt_correction_T_max  0.5255
_exptl_absorpt_correction_T_min  0.2154
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'orange redish'
_exptl_crystal_density_diffrn    3.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.814
_refine_diff_density_min         -1.441
_refine_diff_density_rms         0.206
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.064(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.554
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2145
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.553
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                2095
_reflns_number_total             2145
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0611793si20060628_111735.cif
_cod_data_source_block           '[GdMoO4]2[Mo2O4EDTA]_(1)'
_cod_original_sg_symbol_H-M      C2
_cod_database_code               4350546