BODIPY-linked cis-dichlorido zinc(ii) conjugates: the strategic design of organelle-specific next-generation theranostic photosensitizers.
Bhattacharyya, Arnab; Jameei, Aida; Saha, Rupak; Garai, Aditya; Karande, Anjali A.; Chakravarty, Akhil R.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 103–115; doi:10.1039/d0dt03342a

data_7705917
_publ_section_title
;
 BODIPY-linked cis-dichlorido zinc(ii) conjugates: the strategic design of
 organelle-specific next-generation theranostic photosensitizers.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              103
_journal_page_last               115
_journal_paper_doi               10.1039/d0dt03342a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C32 H32 B Cl2 F2 N5 Zn'
_chemical_formula_sum            'C32 H32 B Cl2 F2 N5 Zn'
_chemical_formula_weight         671.70
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-11 deposited with the CCDC.	2020-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                89.105(3)
_cell_angle_beta                 85.816(3)
_cell_angle_gamma                62.062(3)
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_cell_length_b                   9.7480(9)
_cell_length_c                   19.5970(17)
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_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.588
_cell_measurement_theta_min      3.120
_cell_volume                     1560.7(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart CCD Area Detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            44774
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.588
_diffrn_reflns_theta_min         3.120
_exptl_absorpt_coefficient_mu    1.001
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       block
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         7221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0501P)^2^+0.8721P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1191
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4662
_reflns_number_total             7221
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03342a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7705917--7705918.cif.'
_cod_database_code               7705917
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              35234