Unprecedented three-dimensional hydrogen-bonded hex topological chiral lanthanide‒organic frameworks built from an achiral ligand
Qin, Tao; Feng, Zhe; Yang, Jie; Shen, Xuan; Zhu, Dunru; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S205322961801313X

data_2021270
_publ_section_title
;
 Unprecedented three-dimensional hydrogen-bonded hex topological chiral
 lanthanide--organic frameworks built from an achiral ligand
;
_journal_coeditor_code           LF3080
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322961801313X
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Tb (C12 H7 N2 O4)3 (H2 O)2]'
_chemical_formula_moiety         'C36 H25 N6 O14 Tb'
_chemical_formula_sum            'C36 H25 N6 O14 Tb'
_chemical_formula_weight         924.54
_chemical_name_systematic
Poly[diaquatris[\m~2~-3-nitro-4-(pyridin-4-yl)benzoato-\k^2^<i>O</i>:<i>O</i>']terbium(III)]
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   14.962(2)
_cell_length_b                   14.962(2)
_cell_length_c                   27.974(5)
_cell_measurement_reflns_used    8187
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.9593
_cell_measurement_theta_min      2.6912
_cell_volume                     5423.3(14)
_computing_cell_refinement
;
SAINT (Bruker, 2005)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2005)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0659
_diffrn_reflns_av_sigmaI/netI    0.0554
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            40050
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    2.036
_exptl_absorpt_correction_T_max  0.7832
_exptl_absorpt_correction_T_min  0.7464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rodlike
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.548
_refine_diff_density_min         -1.061
_refine_ls_abs_structure_details
;
Flack (1983), 3298 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.025(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         6932
_refine_ls_number_restraints     222
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0525P)^2^+15.9885P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1150
_reflns_number_gt                6262
_reflns_number_total             6932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lf3080sup1.cif
_cod_data_source_block           1502118
_cod_original_cell_volume        5423.2(15)
_cod_database_code               2021270
_cod_database_fobs_code 2021270