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_7239883
_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         'C33 H21 B3 F6 N6, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C33.5 H22 B3 Cl F6 N6'
_chemical_formula_weight         690.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2019-06-19 deposited with the CCDC.	2020-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_length_c                   8.110(8)
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_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_collection
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CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_reduction
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CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_environment      'N2 gas'
_diffrn_ambient_temperature      120(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_details
;
scan:
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	           Slice: -10.0000 - 116.0000
	     Image width: 1.0000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 50.0000
	             Phi: 0.0000
	             XTD: 59.5978
	          2theta: 30.2550
scan:
	Number of images: 126
	           Slice: -10.0000 - 116.0000
	     Image width: 1.0000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 50.0000
	             Phi: 90.0000
	             XTD: 59.5978
	          2theta: 30.2550
scan:
	Number of images: 126
	           Slice: -10.0000 - 116.0000
	     Image width: 1.0000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 50.0000
	             Phi: 270.0000
	             XTD: 59.5978
	          2theta: 30.2550
scan:
	Number of images: 58
	           Slice: 26.0000 - 84.0000
	     Image width: 1.0000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 50.0000
	             Phi: 120.0000
	             XTD: 59.5978
	          2theta: 30.2550
scan:
	Number of images: 47
	           Slice: -21.0000 - 26.0000
	     Image width: 1.0000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -10.0000
	             Phi: 270.0000
	             XTD: 59.5978
	          2theta: 30.2550
scan:
	Number of images: 27
	           Slice: -10.0000 - 17.0000
	     Image width: 1.0000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 50.0000
	             Phi: 240.0000
	             XTD: 59.5978
	          2theta: 30.2550
scan:
	Number of images: 23
	           Slice: -12.0000 - 11.0000
	     Image width: 1.0000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 10.0000
	             Phi: 0.0000
	             XTD: 59.5978
	          2theta: 30.2550
;
_diffrn_measurement_device
;
CrystalLogic Kappa (3 circle)
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.063057
_diffrn_orient_matrix_UB_12      -0.075511
_diffrn_orient_matrix_UB_13      0.074326
_diffrn_orient_matrix_UB_21      -0.001196
_diffrn_orient_matrix_UB_22      0.009049
_diffrn_orient_matrix_UB_23      0.008179
_diffrn_orient_matrix_UB_31      -0.041858
_diffrn_orient_matrix_UB_32      0.013848
_diffrn_orient_matrix_UB_33      -0.021443
_diffrn_radiation_monochromator  Synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_unetI/netI     0.0836
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5765
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        24.209
_diffrn_reflns_theta_max         24.209
_diffrn_reflns_theta_min         2.164
_diffrn_source                   Synchrotron
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description       needle
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.015
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_refine_diff_density_max         0.809
_refine_diff_density_min         -0.725
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.1635
_refine_ls_R_factor_gt           0.1329
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3379
_refine_ls_wR_factor_ref         0.3730
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3903
_reflns_number_total             5765
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cp06427c2.cif
_cod_data_source_block           bfbmle
_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_original_cell_volume        3374(6)
_cod_original_formula_sum        'C33.50 H22 B3 Cl F6 N6'
_cod_database_code               7239883
_nottingham_internal_coll_name   BFBMLE
_nottingham_internal_coll_number 11210
_nottingham_internal_coll_client BM/NRC
_nottingham_internal_coll_frame_method \w
_nottingham_internal_coll_frame_time 1
_nottingham_internal_coll_frame_width 1
_nottingham_internal_coll_user   pczwl
_nottingham_internal_coll_date   19/3/2012
_nottingham_internal_coll_location DLS
_nottingham_internal_coll_instrument 'EH1, I19, DLS'
_nottingham_internal_process_date 19/3/2012
_nottingham_internal_process_user pczwl
_nottingham_internal_solution_user BM
_nottingham_internal_refinement_date 15/7/2015
_nottingham_internal_refinement_user BM/pczwl
_nottingham_internal_validation_date 15/7/2015
_nottingham_internal_validation_user pczwl
_nottingham_internal_archive_date 15/7/2015
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.467(4) 0.533(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 Cl6-C36 = Cl5-C36 = Cl4-C34 = Cl3-C34 = Cl1-C35 = Cl2-C35
 1.732 with sigma of 0.01
 Cl1-Cl2 = Cl6-Cl5 = Cl4-Cl3
 2.883 with sigma of 0.01
4. Others
 1*[Sof(C34)+Sof(H34A)+Sof(H34B)+Sof(Cl3)+Sof(Cl4)]+1*[Sof(C35)+Sof(H35A)+
 Sof(H35B)+Sof(Cl1)+Sof(Cl2)]+1*[Sof(C36)+Sof(H36A)+Sof(H36B)+Sof(Cl5)+
 Sof(Cl6)]=0.5 with esd of 0.001
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(Cl3)=Sof(Cl4)=FVAR(1)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(Cl1)=Sof(Cl2)=FVAR(2)
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(Cl5)=Sof(Cl6)=FVAR(3)
 Fixed Uiso: C34(0.1) Cl3(0.1) Cl4(0.1) C36(0.1) Cl5(0.1) Cl6(0.1) C35(0.1)
 Cl1(0.1) Cl2(0.1)
5.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C36(H36A,H36B), C35(H35A,H35B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C25(H25), C26(H26),
  C27(H27), C29(H29), C31(H31), C33(H33)
;
_shelx_res_checksum              54659
_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_olex2_submission_special_instructions 'No special instructions were received'