Red light active Pt(iv)–BODIPY prodrug as a mitochondria and endoplasmic reticulum targeted chemo-PDT agent
Bera, Arpan; Gautam, Srishti; Sahoo, Somarupa; Pal, Apurba Kumar; Kondaiah, Paturu; Chakravarty, Akhil R.; RSC Medicinal Chemistry  (2022) –; doi:10.1039/D2MD00225F

data_7245550
_publ_section_title
;
 Red light active Pt(iv)--BODIPY prodrug as a mitochondria and endoplasmic
 reticulum targeted chemo-PDT agent
;
_journal_name_full               'RSC Medicinal Chemistry'
_journal_paper_doi               10.1039/D2MD00225F
_journal_year                    2022
_chemical_formula_sum            'C37 H33 B F2 N2 O4'
_chemical_formula_weight         618.46
_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   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-04-01 deposited with the CCDC.	2022-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                96.528(5)
_cell_angle_beta                 98.497(5)
_cell_angle_gamma                105.124(5)
_cell_formula_units_Z            2
_cell_length_a                   8.0359(6)
_cell_length_b                   10.4033(8)
_cell_length_c                   19.0153(13)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.9
_cell_measurement_theta_min      1.1
_cell_volume                     1498.4(2)
_computing_cell_refinement       'Bruker Saint'
_computing_data_collection       'Bruker Apex 2'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'ORTEP 3 for windows'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR 92'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker Apex 2'
_diffrn_measurement_method       '\f and \w Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1230
_diffrn_reflns_av_unetI/netI     0.1921
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33885
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.901
_diffrn_reflns_theta_min         1.097
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Violet
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      1.37
_exptl_crystal_description       Needle
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   0.7461
_exptl_transmission_factor_min   0.5771
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         9304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.2146
_refine_ls_R_factor_gt           0.0772
_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^)+(0.0967P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.2176
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3782
_reflns_number_total             9304
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2md00225f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7245550
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              10152