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_1548653
_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         'C92 H130 Cl2 N4 Ni2 O5'
_chemical_formula_sum            'C92 H130 Cl2 N4 Ni2 O5'
_chemical_formula_weight         1560.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 110.448(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5829(11)
_cell_length_b                   39.582(3)
_cell_length_c                   16.2027(11)
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.97
_cell_measurement_theta_min      2.23
_cell_volume                     9364.1(12)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker PHOTON100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            109011
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         29.064
_diffrn_reflns_theta_min         2.039
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.8240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick , 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_description       plate
_exptl_crystal_F_000             3360
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane/hexanes'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     897
_refine_ls_number_reflns         19272
_refine_ls_number_restraints     903
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0682P)^2^+1.0248P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1206
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14742
_reflns_number_total             19272
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7sc04537a2.cif
_cod_data_source_block           Compound_2
_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_original_cell_volume        9364.0(11)
_cod_database_code               1548653
_shelx_res_checksum              58505