Tunable electrical conductivity in oriented thin films of tetrathiafulvalene-based covalent organic framework
Cai, Song-Liang; Zhang, Yue-Biao; Pun, Andrew B.; He, Bo; Yang, Jinhui; Toma, Francesca M.; Sharp, Ian D.; Yaghi, Omar M.; Fan, Jun; Zheng, Sheng-Run; Zhang, Wei-Guang; Liu, Yi; Chem. Sci. 5 (2014) 4693–; doi:10.1039/C4SC02593H

data_1517780
_publ_section_title
;
 Tunable electrical conductivity in oriented thin films of
 tetrathiafulvalene-based covalent organic framework
;
_journal_issue                   12
_journal_name_full               'Chem. Sci.'
_journal_page_first              4693
_journal_paper_doi               10.1039/C4SC02593H
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C65 H48 N4 S4'
_chemical_formula_weight         1013.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 106.326(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.9142(7)
_cell_length_b                   7.9235(4)
_cell_length_c                   20.8037(10)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.25
_cell_measurement_theta_min      4.58
_cell_volume                     2517.5(2)
_computing_cell_refinement       'Bruker SAINT v8.32b'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v8.32b'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXT (2014/1 beta)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       '\w/\q scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            37054
_diffrn_reflns_point_group_measured_fraction_full 0.931
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        29.000
_diffrn_reflns_theta_max         33.663
_diffrn_reflns_theta_min         2.064
_diffrn_source                   'Advanced Light Source station 11.3.1'
_exptl_absorpt_coefficient_mu    0.295
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2012/1 Bruker AXS Madison WI USA'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_description       lath
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
;
 Flack x determined using 3955 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         13909
_refine_ls_number_restraints     406
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0557
_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^)+(0.0791P)^2^+1.0467P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1511
_reflns_Friedel_coverage         0.708
_reflns_Friedel_fraction_full    0.851
_reflns_Friedel_fraction_max     0.800
_reflns_number_gt                10982
_reflns_number_total             13909
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4sc02593h2.cif
_cod_data_source_block           Model
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct' changed to 'direct'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 1517779--1517780.cif.
;
_cod_database_code               1517780
_shelx_estimated_absorpt_t_min   0.954
_shelx_estimated_absorpt_t_max   0.997
_shelxl_version_number           2014-1
_shelx_res_checksum              16619
_shelx_hkl_checksum              2731