Quantification of the mixed-valence and intervalence charge transfer properties of a cofacial metal–organic framework via single crystal electronic absorption spectroscopy
Doheny, Patrick W.; Clegg, Jack K.; Tuna, Floriana; Collison, David; Kepert, Cameron J.; D'Alessandro, Deanna M.; Chemical Science 11 (2020) 5213–5220; doi:10.1039/D0SC01521K

data_1557909
_publ_section_title
;
 Quantification of the mixed-valence and intervalence charge transfer
 properties of a cofacial metal--organic framework via single crystal
 electronic absorption spectroscopy
;
_journal_issue                   20
_journal_name_full               'Chemical Science'
_journal_page_first              5213
_journal_page_last               5220
_journal_paper_doi               10.1039/D0SC01521K
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C26 H16 N4 S2'
_chemical_formula_sum            'C26 H16 N4 S2'
_chemical_formula_weight         448.55
_chemical_name_systematic        BPPTzTz
_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
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2020-03-05 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                80.52(3)
_cell_angle_beta                 86.53(3)
_cell_angle_gamma                88.94(3)
_cell_formula_units_Z            2
_cell_length_a                   5.6650(11)
_cell_length_b                   7.5500(15)
_cell_length_c                   22.845(5)
_cell_measurement_reflns_used    215
_cell_measurement_temperature    100(2)
_cell_volume                     962.0(4)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'ShelXle-Rev915 (H?bschle et al., 2008)'
_computing_publication_material  'ShelXle-Rev915 (H?bschle et al., 2008)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'Dectris Eiger 16M'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0779
_diffrn_reflns_Laue_measured_fraction_full 0.903
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3039
_diffrn_reflns_point_group_measured_fraction_full 0.903
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         0.905
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  0.4346
_exptl_absorpt_correction_T_min  0.3482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (Sheldrick, 2002)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1156P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1640
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2452
_reflns_number_total             3039
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc01521k2.cif
_cod_data_source_block           BPPTzTz_tw
_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 1557908--1557909.cif.

 Adding full bibliography for 1557908--1557909.cif.
;
_cod_original_cell_volume        962.0(3)
_cod_database_code               1557909
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.965
_shelx_estimated_absorpt_t_max   0.995
_shelx_res_checksum              60659