Photoswitchable Dihydroazulene Macrocycles for Solar Energy Storage: The Effects of Ring Strain.
Vlasceanu, Alexandru; Frandsen, Benjamin N.; Skov, Anders B.; Hansen, Anne Schou; Rasmussen, Mads Georg; Kjaergaard, Henrik G.; Mikkelsen, Kurt V.; Nielsen, Mogens Brøndsted; The Journal of organic chemistry 82 (2017) 10398–10407; doi:10.1021/acs.joc.7b01760

data_4032837
_publ_section_title
;
 Photoswitchable Dihydroazulene Macrocycles for Solar Energy Storage: The
 Effects of Ring Strain.
;
_journal_issue                   19
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              10398
_journal_page_last               10407
_journal_paper_doi               10.1021/acs.joc.7b01760
_journal_volume                  82
_journal_year                    2017
_chemical_formula_moiety         'C56 N4 O4'
_chemical_formula_sum            'C56 N4 O4'
_chemical_formula_weight         792.65
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     iterative
_audit_creation_date             2017-08-22
_audit_creation_method
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_cell_angle_alpha                74.512(4)
_cell_angle_beta                 86.687(4)
_cell_angle_gamma                86.239(4)
_cell_formula_units_Z            2
_cell_length_a                   10.9966(16)
_cell_length_b                   11.7042(16)
_cell_length_c                   17.918(3)
_cell_measurement_reflns_used    6400
_cell_measurement_temperature    273(2)
_cell_volume                     2215.7(6)
_computing_cell_refinement       'SAINT V8.35A (?, 2016)'
_computing_data_reduction        'SAINT V8.35A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30109
_diffrn_reflns_theta_full        23.8170
_diffrn_reflns_theta_max         23.82
_diffrn_reflns_theta_min         2.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0846 before and 0.0578 after correction.
The Ratio of minimum to maximum transmission is 0.8713.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.1880
_exptl_crystal_F_000             792.3956
_exptl_crystal_recrystallization_method
'From evaporation of ethanol and heptane'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.0559
_refine_diff_density_min         -1.1303
_refine_diff_density_rms         0.1164
_refine_ls_d_res_high            0.8800
_refine_ls_d_res_low             9.0825
_refine_ls_goodness_of_fit_ref   1.0882
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     577
_refine_ls_number_reflns         6818
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0882
_refine_ls_R_factor_all          0.1358
_refine_ls_R_factor_gt           0.0982
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1740P)^2^+5.2722P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2689
_refine_ls_wR_factor_ref         0.3129
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              -12
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                4674
_reflns_number_total             6818
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            jo7b01760_si_002.cif
_cod_data_source_block           mo_D8V1411_0m-1
_cod_depositor_comments
'Adding full bibliography for 4032836--4032837.cif.'
_cod_database_code               4032837
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'