BODIPY-dipicolylamine complexes of platinum(II): X-ray structure, cellular imaging and organelles specific near-IR light type-II PDT
Chakravarty, Akhil R.; Bera, Arpan; Gautam, Srishti; Raza, Md Kausar; Pal, Apurba Kumar; Kondaiah, Paturu; Dalton Transactions  (2022) –; doi:10.1039/D1DT03200C

data_7709405
_publ_section_title
;
 BODIPY-dipicolylamine complexes of platinum(II): X-ray structure,
 cellular imaging and organelles specific near-IR light type-II PDT
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03200C
_journal_year                    2022
_chemical_formula_sum            'C34 H32 B Cl2 F2 N6 O4 Pt'
_chemical_formula_weight         903.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-05-16 deposited with the CCDC.	2022-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.955(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.1358(7)
_cell_length_b                   15.9715(6)
_cell_length_c                   24.4234(8)
_cell_measurement_reflns_used    200
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.6
_cell_measurement_theta_min      3.1
_cell_volume                     7016.3(4)
_computing_cell_refinement       'Bruker Apex 2'
_computing_data_collection       'Bruker Apex 2'
_computing_data_reduction        'Bruker Apex 2'
_computing_molecular_graphics    'ORTEP 3 for windows'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker Apex 2'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rotating Anode'
_diffrn_measurement_method       '\f and \w Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            160362
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.636
_diffrn_reflns_theta_min         3.108
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    4.210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_meas      1.71
_exptl_crystal_description       Bloc
_exptl_crystal_F_000             3560
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   0.5644
_exptl_transmission_factor_min   0.2762
_refine_diff_density_max         3.319
_refine_diff_density_min         -3.010
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     897
_refine_ls_number_reflns         21539
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0531P)^2^+33.8387P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1217
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16194
_reflns_number_total             21539
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03200c2.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_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7709405
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              18422
_shelx_hkl_checksum              10779
_shelx_fab_checksum              97552