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_2021266
_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          '[Gd (C12 H7 N2 O4)3 (H2 O)2]'
_chemical_formula_moiety         'C36 H25 Gd N6 O14'
_chemical_formula_sum            'C36 H25 Gd N6 O14'
_chemical_formula_weight         922.87
_chemical_name_systematic
Poly[diaquatris[\m~2~-3-nitro-4-(pyridin-4-yl)benzoato-\k^2^<i>O</i>:<i>O</i>']gadolinium(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                   14.9709(18)
_cell_length_b                   14.9709(18)
_cell_length_c                   27.952(3)
_cell_measurement_reflns_used    5480
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.9211
_cell_measurement_theta_min      2.6920
_cell_volume                     5425.5(11)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0855
_diffrn_reflns_av_sigmaI/netI    0.0721
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            40174
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.913
_exptl_absorpt_correction_T_max  0.7949
_exptl_absorpt_correction_T_min  0.7418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             2754
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.41
_refine_diff_density_min         -1.94
_refine_ls_abs_structure_details
;
Flack (1983), 3237 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         6864
_refine_ls_number_restraints     226
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0735
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0537P)^2^+56.7580P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1591
_refine_ls_wR_factor_ref         0.1667
_reflns_number_gt                5722
_reflns_number_total             6864
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lf3080sup1.cif
_cod_data_source_block           1502114
_cod_database_code               2021266
_cod_database_fobs_code 2021266