Copper-bipyridine grid frameworks incorporating redox-active tetrathiafulvalene: structures and supercapacitance
Zhou, Zi-Yao; Ge, Chen-Yi; Jiang, Miao; Hou, Jin-Le; Zhu, Qin-Yu; Dai, Jie; Dalton Transactions 50 (2021) 11091–11098; doi:10.1039/D1DT01805A

data_7707812
_publ_section_title
;
 Copper-bipyridine grid frameworks incorporating redox-active
 tetrathiafulvalene: structures and supercapacitance
;
_journal_issue                   32
_journal_name_full               'Dalton Transactions'
_journal_page_first              11091
_journal_page_last               11098
_journal_paper_doi               10.1039/D1DT01805A
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C46 H46 Cu N4 O10 S12'
_chemical_formula_weight         1263.13
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_audit_update_record
;
2021-05-27 deposited with the CCDC.	2021-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_diffrn_ambient_temperature      120(2)
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_crystal_colour            red
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_exptl_crystal_description       block
_exptl_crystal_F_000             1302
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_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.336
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.170(12)
_refine_ls_extinction_method     none
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_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.009
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+0.7162P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0868
_reflns_Friedel_coverage         0.935
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                11107
_reflns_number_total             12624
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01805a2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
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 

 Adding full bibliography for 7707811--7707813.cif.
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7707812
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.898
_shelx_estimated_absorpt_t_max   0.982
_shelx_res_checksum              29294
_shelx_hkl_checksum              51134