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_4328196
_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         'C18 H16 Na O12 Sm'
_chemical_formula_sum            'C18 H16 Na O12 Sm'
_chemical_formula_weight         597.66
_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             2010-06-03T21:24:39-00:00
_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                   6.9094(2)
_cell_length_b                   39.2050(8)
_cell_length_c                   7.5963(2)
_cell_measurement_reflns_used    4389
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.3691
_cell_measurement_theta_min      3.3791
_cell_volume                     2057.71(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_orient_matrix_UB_11      -0.1071153000
_diffrn_orient_matrix_UB_12      0.0344113000
_diffrn_orient_matrix_UB_13      -0.0108772000
_diffrn_orient_matrix_UB_21      -0.1718141000
_diffrn_orient_matrix_UB_22      -0.0176926000
_diffrn_orient_matrix_UB_23      -0.0915479000
_diffrn_orient_matrix_UB_31      -0.0934949000
_diffrn_orient_matrix_UB_32      -0.0068845000
_diffrn_orient_matrix_UB_33      0.1805655000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5933
_diffrn_reflns_theta_full        70.37
_diffrn_reflns_theta_max         70.37
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    22.242
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_description       needle
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.2495
_exptl_crystal_size_mid          0.0444
_exptl_crystal_size_min          0.0147
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(1)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         1958
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0181
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0241P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0412
_refine_ls_wR_factor_ref         0.0417
_reflns_number_gt                1872
_reflns_number_total             1958
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202020z_si_002_03.cif
_cod_data_source_block           Za4
_cod_database_code               4328196