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_4032836
_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         'C52 N4 O4'
_chemical_formula_sum            'C52 N4 O4'
_chemical_formula_weight         744.60
_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'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_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                90
_cell_angle_beta                 95.596(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.731(2)
_cell_length_b                   29.5041(19)
_cell_length_c                   11.0727(7)
_cell_measurement_reflns_used    4980
_cell_measurement_temperature    273(2)
_cell_volume                     9991.7(11)
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_measured_fraction_theta_max 0.9989
_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  0.1241
_diffrn_reflns_av_unetI/netI     0.0961
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            46212
_diffrn_reflns_theta_full        21.7262
_diffrn_reflns_theta_max         21.73
_diffrn_reflns_theta_min         2.28
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_correction_T_min  0.6304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0979 before and 0.0618 after correction.
The Ratio of minimum to maximum transmission is 0.8465.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.9899
_exptl_crystal_description       Rod
_exptl_crystal_F_000             2977.4971
_exptl_crystal_recrystallization_method
'From slow evaporation of CHCl3 and Heptane'
_exptl_crystal_size_max          1.092
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.087
_refine_diff_density_max         0.9251
_refine_diff_density_min         -0.6901
_refine_diff_density_rms         0.1391
_refine_ls_d_res_high            0.9600
_refine_ls_d_res_low             8.9434
_refine_ls_goodness_of_fit_ref   1.0989
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         11831
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0989
_refine_ls_R_factor_all          0.1633
_refine_ls_R_factor_gt           0.1141
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1505P)^2^+48.7111P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3001
_refine_ls_wR_factor_ref         0.3345
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              31
_reflns_limit_h_min              -31
_reflns_limit_k_max              30
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_gt                7364
_reflns_number_total             11831
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            jo7b01760_si_003.cif
_cod_data_source_block           mo_D8V1399_0m-1a
_cod_depositor_comments
;
Adding full bibliography for 4032836--4032837.cif.

2020-06-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C104 N8 O8'
_cod_original_formula_weight         1489.21
_cod_original_formula_moiety         '2(C52 N4 O4)'
_cod_original_formula_units_Z            4
_cod_original_cell_volume        9991.5(11)
_cod_database_code               4032836
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'