Influence of Structure-Activity Relationships on Through-Space Intervalence Charge Transfer in Metal-Organic Frameworks with Cofacial Redox-Active Units
Ding, Bowen; Hua, Carol; Kepert, Cameron J.; D'Alessandro, Deanna Michelle; Chemical Science  (2019) –; doi:10.1039/C8SC01128A

data_1550137
_publ_section_title
;
 Influence of Structure-Activity Relationships on Through-Space
 Intervalence Charge Transfer in Metal-Organic Frameworks with Cofacial
 Redox-Active Units
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC01128A
_journal_year                    2019
_chemical_formula_sum            'C128 H72 Cd4 N16 O16 S8 Se4'
_chemical_formula_weight         3111.93
_chemical_name_common            CdSDCTzTz
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-15 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                82.02(3)
_cell_angle_beta                 87.25(3)
_cell_angle_gamma                89.73(3)
_cell_formula_units_Z            2
_cell_length_a                   15.868(3)
_cell_length_b                   19.123(4)
_cell_length_c                   26.124(5)
_cell_measurement_reflns_used    2760
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.213
_cell_measurement_theta_min      1.075
_cell_volume                     7841(3)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'WinGX (Farrugia 2012)'
_computing_publication_material  'WinGX (Farrugia 2012)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.519
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.519
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            109850
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.519
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.213
_diffrn_reflns_theta_min         1.075
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    1.626
_exptl_absorpt_correction_T_max  0.4318
_exptl_absorpt_correction_T_min  0.3564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3072
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_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         4.087
_refine_diff_density_min         -3.500
_refine_diff_density_rms         0.271
_refine_ls_extinction_coef       0.0068(5)
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.335
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         28473
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.335
_refine_ls_R_factor_all          0.1524
_refine_ls_R_factor_gt           0.1233
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3461
_refine_ls_wR_factor_ref         0.3616
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18399
_reflns_number_total             28473
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc01128a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               1550137
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              41136