Fully Conjugated Pyrene-BODIPY and Pyrene-BODIPY-Ferrocene Dyads and Triads: Synthesis, Characterization, and Selective Noncovalent Interactions with Nanocarbon Materials.
Zatsikha, Yuriy V.; Blesener, Tanner S.; King, Alex J.; Healy, Andrew T.; Goff, Philip C.; Didukh, Natalia O.; Blank, David A.; Kovtun, Yuriy P.; Nemykin, Victor N.; The journal of physical chemistry. B  (2020) –; doi:10.1021/acs.jpcb.0c10074

data_1559884
_publ_section_related_literature
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_publ_section_title
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 Fully Conjugated Pyrene-BODIPY and Pyrene-BODIPY-Ferrocene Dyads and
 Triads: Synthesis, Characterization, and Selective Noncovalent
 Interactions with Nanocarbon Materials.
;
_journal_name_full               'The journal of physical chemistry. B'
_journal_paper_doi               10.1021/acs.jpcb.0c10074
_journal_year                    2020
_chemical_formula_moiety         'C63 H43 B F2 N2 O4'
_chemical_formula_sum            'C63 H43 B F2 N2 O4'
_chemical_formula_weight         940.85
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2017-05-18
_audit_creation_method           CRYSTALS_ver_14.61
_cell_angle_alpha                112.536(8)
_cell_angle_beta                 98.382(7)
_cell_angle_gamma                90.203(6)
_cell_formula_units_Z            2
_cell_length_a                   12.1367(6)
_cell_length_b                   14.2874(6)
_cell_length_c                   14.5167(10)
_cell_measurement_reflns_used    20401
_cell_measurement_temperature    123
_cell_measurement_theta_max      28
_cell_measurement_theta_min      4
_cell_volume                     2295.3(3)
_computing_cell_refinement       'CrystalClear 2.0'
_computing_data_collection       'CrystalClear 2.0'
_computing_data_reduction        'CrystalClear 2.0'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'Image Plate'
_diffrn_measurement_device_type  'Rigaku RAPID-II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20401
_diffrn_reflns_theta_full        25.271
_diffrn_reflns_theta_max         27.468
_diffrn_reflns_theta_min         3.078
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  2
_diffrn_standards_number         20401
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.46
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.82
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         10263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1701
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.0001329
_refine_ls_shift/su_mean         0.0000173
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 8.77 9.87 1.54 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2016
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.2016
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              16
_reflns_limit_k_min              -18
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                4193
_reflns_number_total             10289
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.1701
_oxford_refine_ls_scale          0.2788(3)
_oxford_reflns_number_all        10263
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title '_04142015-2'
_cod_data_source_file            jp0c10074_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;

2022-09-17
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C126 H86 B2 F4 N4 O8'
_cod_original_formula_weight         1881.70
_cod_original_formula_moiety         'C126 H86 B2 F4 N4 O8'
_cod_original_formula_units_Z            1
_cod_original_cell_volume        2295.30(16)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               1559884