Green-light photocleavable meso-methyl BODIPY building blocks for macromolecular chemistry
Strasser, Paul; Russo, Marina; Stadler, Pauline; Breiteneder, Patrick; Redhammer, Günther; Himmelsbach, Markus; Brüggemann, Oliver; Monkowius, Uwe; Klán, Petr; Teasdale, Ian; Polymer Chemistry 12 (2021) 6927–6936; doi:10.1039/D1PY01245B

data_1565271
_publ_section_title
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 Green-light photocleavable meso-methyl BODIPY building blocks for
 macromolecular chemistry
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_journal_issue                   47
_journal_name_full               'Polymer Chemistry'
_journal_page_first              6927
_journal_page_last               6936
_journal_paper_doi               10.1039/D1PY01245B
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C20 H27 B F2 N2 O2'
_chemical_formula_sum            'C20 H27 B F2 N2 O2'
_chemical_formula_weight         376.24
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_update_record
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2021-09-10 deposited with the CCDC.	2021-11-16 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 99.0460(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.1373(13)
_cell_length_b                   11.7136(9)
_cell_length_c                   20.6062(15)
_cell_measurement_reflns_used    3499
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.77
_cell_measurement_theta_min      2.00
_cell_volume                     4085.0(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_type            CCD
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'SMART APEX'
_diffrn_measurement_method
'rotation, \w-scans at 4 different \f positions'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21021
_diffrn_reflns_theta_full        24.77
_diffrn_reflns_theta_max         24.77
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        multiscan correction with APEX2 software (Bruker 2012)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1600
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: n-heptane/ethyl acetate'
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0666
_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^)+(0.0992P)^2^+3.2606P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1935
_refine_ls_wR_factor_ref         0.2163
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2485
_reflns_number_total             3499
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1py01245b2.cif
_cod_data_source_block           Compound4
_cod_depositor_comments
'Adding full bibliography for 1565270--1565271.cif.'
_cod_database_code               1565271
_shelx_res_checksum              75977
_publcif_funding_html
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