Emergence of electrical conductivity in a flexible coordination polymer by using chemical reduction.
Fuku, Kentaro; Miyata, Momoka; Takaishi, Shinya; Yoshida, Takefumi; Yamashita, Masahiro; Hoshino, Norihisa; Akutagawa, Tomoyuki; Ohtsu, Hiroyoshi; Kawano, Masaki; Iguchi, Hiroaki; Chemical communications (Cambridge, England) 56 (2020) 8619–8622; doi:10.1039/d0cc03062g

data_7126755
_publ_section_title
;
 Emergence of electrical conductivity in a flexible coordination polymer
 by using chemical reduction.
;
_journal_issue                   61
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8619
_journal_page_last               8622
_journal_paper_doi               10.1039/d0cc03062g
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C56 H40 Cu N10 O14, 2(C H Cl3)'
_chemical_formula_sum            'C58 H42 Cl6 Cu N10 O14'
_chemical_formula_weight         1379.25
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-04-27 deposited with the CCDC.	2020-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                104.709(7)
_cell_angle_beta                 98.483(7)
_cell_angle_gamma                101.948(7)
_cell_formula_units_Z            1
_cell_length_a                   11.189(4)
_cell_length_b                   11.495(5)
_cell_length_c                   11.892(5)
_cell_measurement_reflns_used    2589
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.69
_cell_measurement_theta_min      2.32
_cell_volume                     1414.6(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13147
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.881
_diffrn_reflns_theta_min         1.811
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_description       prism
_exptl_crystal_F_000             703
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.082
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         5989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1139P)^2^+3.8345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1942
_refine_ls_wR_factor_ref         0.2148
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4259
_reflns_number_total             5989
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc03062g3.cif
_cod_data_source_block           1Cu
_cod_depositor_comments          'Adding full bibliography for 7126755.cif.'
_cod_database_code               7126755
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.823
_shelx_estimated_absorpt_t_max   0.964
_exptl_absorpt_special_details
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction.
wR2(int) was 0.0815 before and 0.0419 after correction.
;
_shelx_res_checksum              41725