Post-Synthetically Elaborated BODIPY-based Porous Organic Polymers (POPs) for Photochemical Detoxification of a Sulfur Mustard Simulant.
Atilgan, Ahmet; Cetin, M. Mustafa; Yu, Jierui; Beldjoudi, Yassine; Liu, Jian; Stern, Charlotte L.; Cetin, Furkan M.; Islamoglu, Timur; Farha, Omar K.; Deria, Pravas; Stoddart, J. Fraser; Hupp, Joseph T.; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c07784

data_4135306
_publ_section_title
;
 Post-Synthetically Elaborated BODIPY-based Porous Organic Polymers (POPs)
 for Photochemical Detoxification of a Sulfur Mustard Simulant.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c07784
_journal_year                    2020
_chemical_formula_moiety         'C35 H26 B Br3 N2'
_chemical_formula_sum            'C35 H26 B Br3 N2'
_chemical_formula_weight         725.12
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2019-01-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                85.1416(15)
_cell_angle_beta                 66.2419(13)
_cell_angle_gamma                88.5246(15)
_cell_formula_units_Z            2
_cell_length_a                   11.3802(3)
_cell_length_b                   12.6447(3)
_cell_length_c                   12.9434(4)
_cell_measurement_reflns_used    9805
_cell_measurement_temperature    105.13
_cell_measurement_theta_max      31.190
_cell_measurement_theta_min      2.511
_cell_volume                     1698.51(8)
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2017)'
_computing_data_collection       'APEX2 V2017.3 (Bruker, 2017)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      105.13
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            55821
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.492
_diffrn_reflns_theta_min         1.616
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    3.587
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0893 before and 0.0591 after correction. The Ratio of minimum to maximum transmission is 0.8047. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_description       needle
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.575
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.123
_refine_diff_density_max         0.795
_refine_diff_density_min         -1.099
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         11283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0303P)^2^+0.6590P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0763
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9196
_reflns_number_total             11283
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c07784_si_002.cif
_cod_data_source_block           cx1472
_cod_database_code               4135306
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.667
_shelx_estimated_absorpt_t_min   0.232
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C13(H13), C14(H14), C16(H16), C17(H17), C23(H23), C24(H24),
 C26(H26), C27(H27), C31(H31), C32(H32), C34(H34), C35(H35)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C)
;
_shelx_res_checksum              70639
_shelx_hkl_checksum              3
_shelx_fab_checksum              12248
_olex2_date_sample_data_collection 2019-01-02
_olex2_date_sample_submission    2019-01-02
_olex2_submission_original_sample_id cx1472
_olex2_submission_special_instructions 'No special instructions were received'