Planar hexaphyrin-like macrocycles turning into bis-BODIPYs with box-shaped structures exhibiting excitonic coupling.
Kalaiselvan, Arumugam; Dhamija, Shaina; Aswathi, Chakrapani; De, Arijit K.; Gokulnath, Sabapathi; Chemical communications (Cambridge, England) 57 (2021) 11485–11488; doi:10.1039/d1cc04403f

data_7129063
_publ_section_title
;
 Planar hexaphyrin-like macrocycles turning into bis-BODIPYs with
 box-shaped structures exhibiting excitonic coupling.
;
_journal_issue                   87
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11485
_journal_page_last               11488
_journal_paper_doi               10.1039/d1cc04403f
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C70 H56 F10 N6'
_chemical_formula_sum            'C70 H56 F10 N6'
_chemical_formula_weight         1171.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-02-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-03-18 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                94.06(4)
_cell_angle_beta                 105.49(5)
_cell_angle_gamma                104.83(3)
_cell_formula_units_Z            2
_cell_length_a                   12.713(7)
_cell_length_b                   16.637(8)
_cell_length_c                   17.026(13)
_cell_measurement_reflns_used    4343
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.31
_cell_measurement_theta_min      2.39
_cell_volume                     3317(4)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1481
_diffrn_reflns_av_unetI/netI     0.1103
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            94101
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         1.923
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     840
_refine_ls_number_reflns         11677
_refine_ls_number_restraints     1344
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1950
_refine_ls_R_factor_gt           0.0727
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1348P)^2^+0.8176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1938
_refine_ls_wR_factor_ref         0.2808
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4387
_reflns_number_total             8677
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc04403f3.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7129062--7129063.cif.'
_cod_database_code               7129063
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.998
_shelx_estimated_absorpt_t_min   0.982
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C50-C51 \\sim C50-C52A
 with sigma of 0.02
 C50-C52 \\sim C50-C53A
 with sigma of 0.02
 C50-C53 \\sim C50-C50A
 with sigma of 0.02
 C52-C50 \\sim C51A-C50A \\sim C51-C50 \\sim C53A-C50A \\sim C52A-C50A \\sim
C53-C50
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.004 and sigma
for terminal atoms of 0.01 within 2A
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C50, C51, C52, C53, C50A, C52A, C51A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.01
5. Others
 Sof(C69')=Sof(H69D)=Sof(H69E)=Sof(H69F)=Sof(C70')=Sof(H70D)=Sof(H70E)=
 Sof(H70F)=Sof(C71')=Sof(H71D)=Sof(H71E)=Sof(H71F)=1-FVAR(1)
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=
 Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=FVAR(1)
 Sof(C50A)=Sof(C53A)=Sof(H53D)=Sof(H53E)=Sof(H53F)=Sof(C52A)=Sof(H52D)=
 Sof(H52E)=Sof(H52F)=Sof(C51A)=Sof(H51D)=Sof(H51E)=Sof(H51F)=1-FVAR(2)
 Sof(C50)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C52)=Sof(H52A)=Sof(H52B)=
 Sof(H52C)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=FVAR(2)
6.a Me refined with riding coordinates:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C38(H38A,H38B,H38C),
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C), C53(H53A,H53B,H53C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C71(H71A,
 H71B,H71C), C69'(H69D,H69E,H69F), C70'(H70D,H70E,H70F), C71'(H71D,H71E,H71F),
 C53A(H53D,H53E,H53F), C52A(H52D,H52E,H52F), C51A(H51D,H51E,H51F)
6.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C10(H10), C14(H14), C16(H16), C19(H19), C20(H20), C30(H30), C31(H31),
 C34(H34), C41(H41), C46(H46), C48(H48), C55(H55), C56(H56), C60(H60), C61(H61),
  N1(H1), N3(H3), N4(H4), N5(H5)
;
_shelx_res_checksum              73018
_shelx_fab_checksum              11895
_olex2_submission_special_instructions 'No special instructions were received'