Exploring Redox Properties of a 3D Co-based Framework with Bis(triarylamine) Terphenyl as Redox-Active Linker
Ngue, Chin-May; Zhang, Yong-Yun; Leung, Man-kit; Chemical Communications  (2023) –; doi:10.1039/D3CC00067B

data_7132303
_publ_section_title
;
 Exploring Redox Properties of a 3D Co-based Framework with
 Bis(triarylamine) Terphenyl as Redox-Active Linker
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC00067B
_journal_year                    2023
_chemical_formula_moiety
'C62 H44 Cl2 Co N6, 10( C H4 O ), 7( C3 H7 N O ), 10( H2 O )'
_chemical_formula_sum            'C93 H153 Cl2 Co N13 O27'
_chemical_formula_weight         2015.10
_space_group_crystal_system      orthorhombic
_space_group_IT_number           54
_space_group_name_Hall           '-P 2a 2ac'
_space_group_name_H-M_alt        'P c c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-10-26 deposited with the CCDC.	2023-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.018(2)
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_cell_length_c                   27.747(2)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.70
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_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
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_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE, PhotonIII_C28'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.1161
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
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_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            121372
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         78.893
_diffrn_reflns_theta_min         3.185
_diffrn_source                   'I-mu-S microfocus sealed tube'
_exptl_absorpt_coefficient_mu    3.033
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015). 
"Comparison of silver and molybdenum microfocus X-ray sources for 
single-crystal structure determination" 
J. Appl. Cryst. 48, 3-10. 
doi:10.1107/S1600576714022985 
;
_exptl_crystal_colour            green
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_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.458
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         8863
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_refine_ls_R_factor_all          0.1870
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_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^)+(0.1000P)^2^+12.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3024
_refine_ls_wR_factor_ref         0.3471
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3932
_reflns_number_total             8863
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc00067b2.cif
_cod_data_source_block           ic22071_sq
_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 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        8282.1(13)
_cod_database_code               7132303
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.425
_shelx_estimated_absorpt_t_max   0.582
_shelx_res_checksum              31364
_shelx_fab_checksum              27732