A chemical reaction controlled by light-activated molecular switches based on hetero-cyclopentanediyls
Schulz, Axel; Bresien, Jonas; Kroeger-Badge, Thomas; Lochbrunner, Stefan; Michalik, Dirk; Müller, Henrik; Zander, Edgar; Chemical Science  (2019) –; doi:10.1039/C8SC04893B

data_1550613
_publ_section_title
;
 A chemical reaction controlled by light-activated molecular switches
 based on hetero-cyclopentanediyls
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC04893B
_journal_year                    2019
_chemical_formula_moiety         'C57 H59 N3 P2, 0.5 (C6 H5 F)'
_chemical_formula_sum            'C60 H61.5 F0.5 N3 P2'
_chemical_formula_weight         896.06
_chemical_name_systematic
;
 ?
;
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-09-21 deposited with the CCDC.    2019-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                87.872(2)
_cell_angle_beta                 83.020(2)
_cell_angle_gamma                65.815(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7104(4)
_cell_length_b                   13.0233(5)
_cell_length_c                   20.6386(8)
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      2.42
_cell_volume                     2606.38(18)
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_collection       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-2013
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            86492
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.099
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2014)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             954
_exptl_crystal_size_max          0.570
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_platon_squeeze_details
;
TITL ez16_a.res in P-1
CELL   10.7104   13.0233   20.6386     87.87     83.02     65.82
SPGR P-1
C101 0.094 0.031 0.003 !       2.68 eA-3
C102 0.047 0.027 0.051 !       2.56 eA-3

;
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         10222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0568P)^2^+1.0443P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1296
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7846
_reflns_number_total             10222
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc04893b2.cif
_cod_data_source_block           jb_ez16_sq
_cod_original_formula_sum        'C60 H61.50 F0.50 N3 P2'
_cod_database_code               1550613
_shelx_estimated_absorpt_t_min   0.932
_shelx_estimated_absorpt_t_max   0.986
_shelxl_version_number           2013-4
_shelx_res_checksum              52345
_shelx_fab_checksum              30567
_platon_squeeze_void_probe_radius 1.20