Exploiting exciton coupling of ligand radical intervalence charge transfer transitions to tune NIR absorption.
Clarke, Ryan M.; Jeen, Tiffany; Rigo, Serena; Thompson, John R.; Kaake, Loren G.; Thomas, Fabrice; Storr, Tim; Chemical science 9 (2018) 1610–1620; doi:10.1039/c7sc04537a

data_1548655
_publ_section_title
;
 Exploiting exciton coupling of ligand radical intervalence charge
 transfer transitions to tune NIR absorption.
;
_journal_issue                   6
_journal_name_full               'Chemical science'
_journal_page_first              1610
_journal_page_last               1620
_journal_paper_doi               10.1039/c7sc04537a
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C89 H139 N4 Ni2 O4'
_chemical_formula_sum            'C89 H139 N4 Ni2 O4'
_chemical_formula_weight         1446.45
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2017-10-11 deposited with the CCDC.
2018-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_measurement_theta_max      48.64
_cell_measurement_theta_min      2.36
_cell_volume                     17396.5(5)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2013)'
_computing_structure_refinement
'SHELXL-2014/7 (Sheldrick, 2015), Shelxle (H\"ubschle et al., 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1168
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            90687
_diffrn_reflns_theta_full        48.454
_diffrn_reflns_theta_max         48.454
_diffrn_reflns_theta_min         1.843
_diffrn_source
'Microfocus sealed X-ray tub fitted with HELIOS multilayer optics'
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.6627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick , 1996)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_description       needle
_exptl_crystal_F_000             6312
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: pyridine/hexanes'
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.082
_refine_diff_density_max         0.302
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_restraints     846
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_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0555
_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^)+(0.0634P)^2^+4.9410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1382
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5883
_reflns_number_total             8263
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7sc04537a2.cif
_cod_data_source_block           Compound_5
_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.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1548653--1548655.cif.
;
_cod_database_code               1548655
_shelx_res_checksum              97054