Bichromophoric ruthenium(ii) bis-terpyridine-BODIPY based photosensitizers for cellular imaging and photodynamic therapy
Paul, Subhadeep; Pathak, Sanmoy; Sahoo, Somarupa; Maji, Ram Chandra; Bhattacharyya, Utso; Nandi, Dipankar; Chakravarty, Akhil R.; Dalton Transactions  (2022) –; doi:10.1039/D2DT01137A

data_7710618
_publ_section_title
;
 Bichromophoric ruthenium(ii) bis-terpyridine-BODIPY based
 photosensitizers for cellular imaging and photodynamic therapy
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01137A
_journal_year                    2022
_chemical_formula_moiety         'C42 H32 B F2 N5, 2(C H Cl3)'
_chemical_formula_sum            'C44 H34 B Cl6 F2 N5'
_chemical_formula_weight         894.27
_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             2020-04-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-02-21 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                67.92(3)
_cell_angle_beta                 75.53(2)
_cell_angle_gamma                82.16(3)
_cell_formula_units_Z            2
_cell_length_a                   11.218(7)
_cell_length_b                   14.339(8)
_cell_length_c                   15.150(9)
_cell_measurement_reflns_used    9781
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      2.96
_cell_volume                     2184(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_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            87538
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.740
_diffrn_reflns_theta_min         2.895
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.440
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1364 before and 0.0700 after correction.
The Ratio of minimum to maximum transmission is 0.8354.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_recrystallization_method
'The material was recrystallised from a mixture of Chloroform and ethanol  by slow evaporation'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         10058
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1819
_refine_ls_R_factor_gt           0.0973
_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^)+(0.1397P)^2^+2.0037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2454
_refine_ls_wR_factor_ref         0.3057
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5092
_reflns_number_total             10058
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01137a2.cif
_cod_data_source_block           tb_0m_b
_cod_database_code               7710618
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.844
_shelx_estimated_absorpt_t_min   0.810
_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. Restrained distances
 C43-Cl3 \\sim C43-Cl4 \\sim C43-Cl5
 with sigma of 0.02
 Cl3-Cl4 \\sim Cl4-Cl5 \\sim Cl5-Cl3
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C43 \\sim Cl3 \\sim Cl4 \\sim Cl5: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 C43, Cl3, Cl4, Cl5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Cl2A)=1-FVAR(1)
 Sof(Cl2)=FVAR(1)
 Sof(Cl5A)=1-FVAR(2)
 Sof(Cl5)=FVAR(2)
 Sof(Cl4A)=1-FVAR(3)
 Sof(Cl4)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C42(H42), C43(H43)
6.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C13(H13), C26(H26), C9(H9), C28(H28), C29(H29), C39(H39), C25(H25),
 C10(H10), C34(H34), C17(H17), C21(H21), C4(H4), C20(H20), C18(H18), C11(H11),
 C12(H12), C3(H3), C2(H2), C1(H1)
6.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C41(H41A,H41B,H41C), C37(H37A,H37B,H37C), C36(H36A,H36B,
 H36C)
;
_shelx_res_checksum              53920
_shelx_hkl_checksum              86619
_olex2_date_sample_completion    2019-04-10
_olex2_date_sample_data_collection 2019-04-09
_olex2_date_sample_submission    2019-03-01
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a hair in perfluoroether oil'
_olex2_submission_special_instructions 'No special instructions were received'