From helix to superhelix: hierarchical assembly of homochiral van der Waals 1D coordination polymers
Weng, Guo-Guo; Hong, Ben-Kun; Bao, Song-Song; Wen, Yujie; Wu, Lan-Qing; Huang, Xin-Da; Jia, Jia-Ge; Wen, Ge-Hua; Li, Shuhua; Peng, Luming; Zheng, Li-Min; Chemical Science  (2021) –; doi:10.1039/D1SC01913A

data_1564371
_publ_section_title
;
 From helix to superhelix: hierarchical assembly of homochiral van der
 Waals 1D coordination polymers
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC01913A
_journal_year                    2021
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C27 H57 N3 O9 P3 Tb, C2 H4 O2, 2(H2 O)'
_chemical_formula_sum            'C29 H65 N3 O13 P3 Tb'
_chemical_formula_weight         915.67
_space_group_crystal_system      hexagonal
_space_group_IT_number           169
_space_group_name_Hall           'P 61'
_space_group_name_H-M_alt        'P 61'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-02 deposited with the CCDC.	2021-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   17.0310(6)
_cell_length_b                   17.0310(6)
_cell_length_c                   23.5742(12)
_cell_measurement_reflns_used    9714
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      60.627
_cell_measurement_theta_min      3.07
_cell_volume                     5921.7(4)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'APEX 3'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 4K
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 with Metal-jet'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            57328
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.646
_diffrn_reflns_theta_min         3.075
_exptl_absorpt_coefficient_mu    10.389
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.3540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             2844
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.009
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details
;
 Flack x determined using 3864 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(3)
_refine_ls_extinction_coef       0.00063(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         9006
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0525P)^2^+4.6663P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0907
_reflns_Friedel_coverage         0.942
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                8579
_reflns_number_total             9006
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc01913a2.cif
_cod_data_source_block           1
_cod_original_cell_volume        5921.7(5)
_cod_database_code               1564371
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.147
_shelx_estimated_absorpt_t_max   0.423
_shelx_res_checksum              82771
_shelx_hkl_checksum              72350