Series of Metal Organic Frameworks Assembled from Ln(III), Na(I), and Chiral Flexible-Achiral Rigid Dicarboxylates Exhibiting Tunable UV-vis-IR Light Emission
Zakariae Amghouz; Santiago García-Granda; José R. García; Rute A. S. Ferreira; Luís Mafra; Luis D. Carlos; João Rocha; Inorganic Chemistry 51 (2012) 1703–1716; doi:10.1021/ic202020z

data_4328207
_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
;
 Series of Metal Organic Frameworks Assembled from Ln(III), Na(I), and
 Chiral Flexible-Achiral Rigid Dicarboxylates Exhibiting Tunable UV-vis-IR
 Light Emission
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1703
_journal_page_last               1716
_journal_paper_doi               10.1021/ic202020z
_journal_volume                  51
_journal_year                    2012
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C12 H12 Er Na O12'
_chemical_formula_sum            'C12 H12 Er Na O12'
_chemical_formula_weight         538.47
_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             2010-05-06T18:02:02-00:00
_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                   6.8781(7)
_cell_length_b                   30.389(3)
_cell_length_c                   7.4593(6)
_cell_measurement_reflns_used    2640
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.6139
_cell_measurement_theta_min      2.9023
_cell_volume                     1559.1(3)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
        (compiled Feb 27 2009,15:38:38)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
        (compiled Feb 27 2009,15:38:38)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
        (compiled Feb 27 2009,15:38:38)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2673
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Goniometer Xcalibur, detector: Ruby (Gemini Cu)'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1219141911
_diffrn_orient_matrix_UB_12      -0.037903557
_diffrn_orient_matrix_UB_13      -0.0790898097
_diffrn_orient_matrix_UB_21      0.1376861463
_diffrn_orient_matrix_UB_22      0.0337226732
_diffrn_orient_matrix_UB_23      -0.0878957336
_diffrn_orient_matrix_UB_31      0.1286711061
_diffrn_orient_matrix_UB_32      -0.0001986942
_diffrn_orient_matrix_UB_33      0.1692979554
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.122
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7667
_diffrn_reflns_theta_full        70.69
_diffrn_reflns_theta_max         70.69
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    10.923
_exptl_absorpt_correction_T_max  0.8377
_exptl_absorpt_correction_T_min  0.4446
_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            pink
_exptl_crystal_density_diffrn    2.294
_exptl_crystal_description       needele
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.1127
_exptl_crystal_size_mid          0.0299
_exptl_crystal_size_min          0.0118
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1508
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0297
_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^)+(0.0248P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.056
_refine_ls_wR_factor_ref         0.0575
_reflns_number_gt                1287
_reflns_number_total             1508
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202020z_si_002_14.cif
_cod_data_source_block           Za15
_cod_database_code               4328207