Homochiral lanthanide metal‒organic frameworks based on amino acid-functionalized terpyridyl ligand: synthesis, structure determination, and optical properties
Dong, Ying-Ling; Sun, Hong-Zhi; Teng, Bao-Shan; Ma, Yuan-Jun; Wang, Xing; Wu, Ben-Lai; Inorganica Chimica Acta 513 (2020) 119931–; doi:10.1016/j.ica.2020.119931

data_1564003
_publ_section_title
;
 Homochiral lanthanide metal--organic frameworks based on amino
 acid-functionalized terpyridyl ligand: synthesis, structure
 determination, and optical properties
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119931
_journal_paper_doi               10.1016/j.ica.2020.119931
_journal_volume                  513
_journal_year                    2020
_chemical_absolute_configuration rm
_chemical_formula_moiety         '2(C25 H26 N6 Nd O10), N O3, Cl, 7(H2 O)'
_chemical_formula_sum            'C50 H66 Cl N13 Nd2 O30'
_chemical_formula_weight         1653.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 100.8010(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.38780(10)
_cell_length_b                   32.3378(3)
_cell_length_c                   10.39730(10)
_cell_measurement_reflns_used    16865
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.9370
_cell_measurement_theta_min      4.5280
_cell_volume                     3100.50(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            26911
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.306
_diffrn_reflns_theta_min         4.329
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    13.917
_exptl_absorpt_correction_T_max  0.258
_exptl_absorpt_correction_T_min  0.163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrysAlisPro
_exptl_crystal_colour            'light purple'
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_description       flaky
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.592
_refine_diff_density_min         -1.252
_refine_diff_density_rms         0.142
_refine_ls_abs_structure_details
;
 Flack x determined using 4761 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     887
_refine_ls_number_reflns         11703
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0837P)^2^+3.2478P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1256
_reflns_Friedel_coverage         0.886
_reflns_Friedel_fraction_full    0.950
_reflns_Friedel_fraction_max     0.899
_reflns_number_gt                11095
_reflns_number_total             11703
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-513-119931.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1564003
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              39172
_shelx_hkl_checksum              16796