Influence of molecular design on radical spin multiplicity: characterisation of BODIPY dyad and triad radical anions.
Mangham, Barry; Hanson-Heine, Magnus W D; Davies, E. Stephen; Wriglesworth, Alisdair; George, Michael W.; Lewis, William; Kays, Deborah L.; McMaster, Jonathan; Besley, Nicholas A.; Champness, Neil R.; Physical chemistry chemical physics : PCCP 22 (2020) 4429–4438; doi:10.1039/c9cp06427c

data_7239881
_publ_section_title
;
 Influence of molecular design on radical spin multiplicity:
 characterisation of BODIPY dyad and triad radical anions.
;
_journal_issue                   8
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              4429
_journal_page_last               4438
_journal_paper_doi               10.1039/c9cp06427c
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C24 H16 B2 F4 N4'
_chemical_formula_sum            'C24 H16 B2 F4 N4'
_chemical_formula_weight         458.03
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
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Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-06-19 deposited with the CCDC.	2020-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.343(7)
_cell_angle_gamma                90
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_cell_length_b                   11.6835(6)
_cell_length_c                   14.5203(10)
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_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_environment      'N2 gas'
_diffrn_ambient_temperature      100(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
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_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
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_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
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_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       7
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_diffrn_reflns_limit_k_max       11
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_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11280
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_min         3.318
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       plate
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0402P)^2^+0.4437P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0890
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2101
_reflns_number_total             2321
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cp06427c2.cif
_cod_data_source_block           bfbmlb
_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 7239881--7239883.cif.
;
_cod_database_code               7239881
_nottingham_internal_coll_name   BFBMLB
_nottingham_internal_coll_number 11005
_nottingham_internal_coll_client BM/NRC
_nottingham_internal_coll_user   NCS
_nottingham_internal_coll_location SOTON
_nottingham_internal_ncs_number  2012NCS0008
_nottingham_internal_solution_user BM
_nottingham_internal_refinement_date 13/1/2012
_nottingham_internal_refinement_user BM
_nottingham_internal_self_archive_date 13/2/2012
_nottingham_internal_self_validation_date 13/2/2012
_nottingham_internal_self_validation_user BM
_nottingham_internal_validation_date 15/7/2015
_nottingham_internal_validation_user pczwl
_nottingham_internal_archive_date 15/7/2015
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12)
;
_shelx_res_checksum              95440
_olex2_submission_special_instructions 'No special instructions were received'