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_1559883
_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.
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_journal_name_full               'The journal of physical chemistry. B'
_journal_paper_doi               10.1021/acs.jpcb.0c10074
_journal_year                    2020
_chemical_formula_moiety         'C47 H36 B1 Cl3 F2 N2 O4'
_chemical_formula_sum            'C47 H36 B Cl3 F2 N2 O4'
_chemical_formula_weight         847.98
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                90
_cell_angle_beta                 110.060(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8942(2)
_cell_length_b                   24.6471(4)
_cell_length_c                   14.7953(10)
_cell_measurement_reflns_used    22435
_cell_measurement_temperature    123
_cell_measurement_theta_max      65
_cell_measurement_theta_min      2
_cell_volume                     4074.2(4)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_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 0.987
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22435
_diffrn_reflns_theta_full        25.376
_diffrn_reflns_theta_max         65.066
_diffrn_reflns_theta_min         3.587
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  2
_diffrn_standards_number         22435
_exptl_absorpt_coefficient_mu    2.510
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.70
_refine_diff_density_min         -2.00
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9563
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         6689
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1948
_refine_ls_R_factor_gt           0.1027
_refine_ls_shift/su_max          0.0003311
_refine_ls_shift/su_mean         0.0000560
_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: 
 66.2 87.2 25.4 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2312
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.2312
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                3120
_reflns_number_total             6733
_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   0.1948
_oxford_refine_ls_scale          0.4967(11)
_oxford_reflns_number_all        6689
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title '_06182015-1'
_cod_data_source_file            jp0c10074_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        4074.2(3)
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C47 H36 B1 Cl3 F2 N2 O4'
_cod_database_code               1559883