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_1557908
_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
'C32 H18 Cd N4 O4 S3, 2(C1.5 H3.5 N0.5 O0.5), 0.5(C3 H7 N O)'
_chemical_formula_sum            'C38 H32 Cd N6 O6 S3'
_chemical_formula_weight         877.27
_chemical_name_systematic        CdTzTz
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-03-05 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.0673(3)
_cell_length_b                   26.1197(6)
_cell_length_c                   15.5005(3)
_cell_measurement_reflns_used    17681
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.409
_cell_measurement_theta_min      2.622
_cell_volume                     7719.7(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_molecular_graphics    'ShelXle-Rev929 (H\"ubschle et al., 2008)'
_computing_publication_material  'ShelXle-Rev929 (H\"ubschle et al., 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            92102
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.274
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.584
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.42a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3568
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.016
_refine_diff_density_max         6.132
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         6828
_refine_ls_number_restraints     706
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0804
_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^)+(0.1359P)^2^+38.6114P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2123
_refine_ls_wR_factor_ref         0.2173
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6136
_reflns_number_total             6828
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc01521k2.cif
_cod_data_source_block           CdTzTz_a
_cod_depositor_comments
;Adding full bibliography for 1557908--1557909.cif.

 Adding full bibliography for 1557908--1557909.cif.
;
_cod_database_code               1557908
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.870
_shelx_estimated_absorpt_t_max   0.988
_shelx_res_checksum              48928