Metal Organic Frameworks Assembled from Y(III), Na(I), and Chiral Flexible-Achiral Rigid Dicarboxylates
Zakariae Amghouz; Laura Roces; Santiago García-Granda; José R. García; Badredine Souhail; Luís Mafra; Fa-nian Shi; João Rocha; Inorganic Chemistry 49 (2010) 7917–7926; doi:10.1021/ic100867w

data_4316399
_publ_contact_author_address
;
Departamentos de Qu\'imica F\'isica y Anal\'itica 
y Qu\'imica Org\'anica e Inorg\'anica
Universidad de Oviedo
Juli\'an Claver\'ia 8, 33006  
Oviedo, Spain 
;
_publ_contact_author_email       amghouz.uo@uniovi.es
_publ_contact_author_fax         0034985103446
_publ_contact_author_name        'Amghouz, Z.'
_publ_contact_author_phone       0034985105753
_publ_section_title
;
 Metal Organic Frameworks Assembled from Y(III), Na(I), and Chiral
 Flexible-Achiral Rigid Dicarboxylates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7917
_journal_page_last               7926
_journal_paper_doi               10.1021/ic100867w
_journal_volume                  49
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C12 H12 Na O12 Y'
_chemical_formula_sum            'C12 H12 Na O12 Y'
_chemical_formula_weight         460.12
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2010-02-01T19:00:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8854(2)
_cell_length_b                   30.3859(7)
_cell_length_c                   7.4741(2)
_cell_measurement_reflns_used    1816
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.6388
_cell_measurement_theta_min      5.8162
_cell_volume                     1563.72(7)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.37 (release 24-10-2008 CrysAlis171 .NET)
        (compiled Oct 24 2008,09:44:38)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.32.37 (release 24-10-2008 CrysAlis171 .NET)
        (compiled Oct 24 2008,09:44:38)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.37 (release 24-10-2008 CrysAlis171 .NET)
        (compiled Oct 24 2008,09:44:38)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type
'Goniometer Xcalibur, detector: Ruby (Gemini Cu)'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1816360358
_diffrn_orient_matrix_UB_12      -0.0234059694
_diffrn_orient_matrix_UB_13      -0.0734436582
_diffrn_orient_matrix_UB_21      -0.1011484941
_diffrn_orient_matrix_UB_22      -0.0056536835
_diffrn_orient_matrix_UB_23      -0.182443079
_diffrn_orient_matrix_UB_31      0.0825039092
_diffrn_orient_matrix_UB_32      0.0445938372
_diffrn_orient_matrix_UB_33      -0.0617926104
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2595
_diffrn_reflns_theta_full        66.78
_diffrn_reflns_theta_max         66.78
_diffrn_reflns_theta_min         5.82
_exptl_absorpt_coefficient_mu    6.184
_exptl_absorpt_correction_T_max  0.9255
_exptl_absorpt_correction_T_min  0.6034
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
        Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
        Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1256
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0272P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0627
_reflns_number_gt                1135
_reflns_number_total             1256
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100867w_si_001_2.cif
_cod_data_source_block           ZA1
_cod_database_code               4316399