Single crystals of mechanically entwined helical covalent polymers
Hu, Yiming; Teat, Simon J.; Gong, Wei; Zhou, Zhou; Jin, Yinghua; Chen, Hongxuan; Wu, Jingyi; Cui, Yong; Jiang, Tao; Cheng, Xinbin; Zhang, Wei; Nature Chemistry  (2021) 1–; doi:10.1038/s41557-021-00686-2

data_1562834
_publ_section_title
;
 Single crystals of mechanically entwined helical covalent polymers
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              1
_journal_paper_doi               10.1038/s41557-021-00686-2
_journal_year                    2021
_chemical_formula_sum            'C19 H10 B Li N0.5 O6.25'
_chemical_formula_weight         363.02
_space_group_crystal_system      orthorhombic
_space_group_IT_number           23
_space_group_name_Hall           'I 2 2'
_space_group_name_H-M_alt        'I 2 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'Dual space'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.2523(14)
_cell_length_b                   19.3821(18)
_cell_length_c                   19.4331(18)
_cell_measurement_reflns_used    9201
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1225
_cell_measurement_theta_min      2.7672
_cell_volume                     5744.8(9)
_computing_cell_refinement       'Bruker SAINT v8.38a'
_computing_data_collection       'Bruker APEX 3'
_computing_data_reduction        'Bruker SAINT v8.38a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker D8 with PHOTONII detector'
_diffrn_measurement_method       '\w/\q shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            96007
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         29.271
_diffrn_reflns_theta_min         2.155
_diffrn_source                   'Advanced Light Source beamline 12.2.1'
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 Bruker AXS Madison WI USA'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    0.839
_exptl_crystal_description       Block
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details
;
 Flack x determined using 3096 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(14)
_refine_ls_extinction_coef       0.044(5)
_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   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         7176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0882
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1849P)^2^+2.8384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2428
_refine_ls_wR_factor_ref         0.2475
_reflns_Friedel_coverage         0.825
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                7008
_reflns_number_total             7176
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            41557_2021_686_MOESM6_ESM.cif
_cod_data_source_block           colo2_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '__computing_data_collection' was replaced with
'_computing_data_collection'.

Automatic conversion script
Id: cif_correct_tags 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_formula_sum        'C19 H10 B Li N0.50 O6.25'
_cod_database_code               1562834
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.997
_shelx_estimated_absorpt_t_max   0.997