A white light emitting single halochromic hydrazine bridged bis(3-pyrrolyl BODIPY) fluorophore.
Behera, Kanhu Charan; Ravikanth, Mangalampalli; Physical chemistry chemical physics : PCCP 25 (2023) 32584–32593; doi:10.1039/d3cp04234k

data_7247743
_publ_section_title
;
 A white light emitting single halochromic hydrazine bridged
 bis(3-pyrrolyl BODIPY) fluorophore.
;
_journal_issue                   47
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              32584
_journal_page_last               32593
_journal_paper_doi               10.1039/d3cp04234k
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C42 H32 B2 F4 N8'
_chemical_formula_sum            'C42 H32 B2 F4 N8'
_chemical_formula_weight         746.37
_chemical_melting_point          ?
_chemical_name_systematic        'hydrazine bridged 3-pyrollyl BODIPY'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-08-22
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-08-22 deposited with the CCDC.	2023-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.920(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.505(3)
_cell_length_b                   37.012(10)
_cell_length_c                   9.556(2)
_cell_measurement_reflns_used    6663
_cell_measurement_temperature    294.00
_cell_measurement_theta_max      24.999
_cell_measurement_theta_min      1.908
_cell_volume                     3775.0(16)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      294.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1905
_diffrn_reflns_av_unetI/netI     0.1049
_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       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            70861
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.908
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'Dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Hexane:Chloroform'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.982
_exptl_transmission_factor_min   0.967
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.0239(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         6651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1607
_refine_ls_R_factor_gt           0.0974
_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^)+(0.0206P)^2^+8.5738P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1954
_refine_ls_wR_factor_ref         0.2130
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3874
_reflns_number_total             6651
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cp04234k2.cif
_cod_data_source_block           mr_kcb_x_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'na' was changed to '?' --
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7247743.cif.
;
_cod_original_cell_volume        3774.9(17)
_cod_database_code               7247743
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.982
_shelx_estimated_absorpt_t_min   0.964
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 N3(H006), N6(H009), C14(H00G), C7(H00K), C8(H00M), C12(H00O), C11(H00P),
 C41(H00Q), C37(H00R), C1(H00S), C40(H00T), C15(H00U), C3(H00W), C38(H00Y),
 C28(H011), C2(H012), C27(H017), C22(H018), C26(H019), C21(H01D), C17(H01E),
 C18(H01F), C34(H01G), C33(H01H), C30(H01I), C31(H01J)
1.b Idealised Me refined as rotating group:
 C42(H01A,H01B,H01C), C35(H01K,H01L,H01M)
;
_shelx_res_checksum              24810
_olex2_submission_special_instructions 'No special instructions were received'