Highly conducting Wurster-type twisted covalent organic frameworks
Rotter, Julian M.; Guntermann, Roman; Auth, Michael; Mähringer, Andre; Sperlich, Andreas; Dyakonov, Vladimir; Medina, Dana D.; Bein, Thomas; Chemical Science  (2021) –; doi:10.1039/D0SC03909H

data_1559614
_publ_section_title
;
 Highly conducting Wurster-type twisted covalent organic frameworks
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC03909H
_journal_year                    2021
_chemical_formula_moiety         'C66 H44 N6 S4, 1.547(C H2 Cl2)'
_chemical_formula_sum            'C67.55 H47.1 Cl3.09 N6 S4'
_chemical_formula_weight         1180.73
_chemical_name_common            WBDT
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_code                C66H44N6S4_CH2Cl2_xv097_bein
_audit_creation_method           'APEX3 v2017.3-0'
_audit_update_record
;
2020-07-20 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                77.1720(10)
_cell_angle_beta                 78.2210(10)
_cell_angle_gamma                69.1000(10)
_cell_formula_units_Z            3
_cell_length_a                   13.8855(6)
_cell_length_b                   17.9904(7)
_cell_length_c                   19.1860(7)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    106.(2)
_cell_measurement_theta_max      25.3027
_cell_measurement_theta_min      2.8500
_cell_volume                     4324.4(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 v2016.5-0, Bruker AXS (2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      106.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'fixed-chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture TXS'
_diffrn_measurement_method       'mix of phi and omega scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            58603
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.337
_diffrn_source                   'rotating anode (TXS)'
_diffrn_source_current           50
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.357
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1833
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.274
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1321
_refine_ls_number_reflns         15789
_refine_ls_number_restraints     406
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0811
_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^)+(0.1012P)^2^+10.3561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2044
_refine_ls_wR_factor_ref         0.2308
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10556
_reflns_number_total             15789
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc03909h2.cif
_cod_data_source_block           xv097
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_formula_sum        'C67.55 H47.10 Cl3.09 N6 S4'
_cod_database_code               1559614
_shelx_estimated_absorpt_t_min   0.969
_shelx_estimated_absorpt_t_max   0.993
_shelx_res_checksum              27615