A bexarotene-attached Re(I) tricarbonyl complex for NADH oxidation and ROS-mediated cancer phototherapy.
Kushwaha, Rajesh; Singh, Virendra; Koch, Biplob; Banerjee, Samya; Chemical communications (Cambridge, England) 61 (2025) 12713–12716; doi:10.1039/d5cc03374h

data_1575245
_publ_section_title
;
 A bexarotene-attached Re(I) tricarbonyl complex for NADH oxidation and
 ROS-mediated cancer phototherapy.
;
_journal_issue                   68
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12713
_journal_page_last               12716
_journal_paper_doi               10.1039/d5cc03374h
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C34 H21 N2 O5 Re'
_chemical_formula_sum            'C34 H21 N2 O5 Re'
_chemical_formula_weight         723.73
_chemical_name_systematic        ReC34H21N2O5
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-06-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-06-10 deposited with the CCDC.	2025-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.4900(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.99340(10)
_cell_length_b                   14.89530(10)
_cell_length_c                   18.55280(10)
_cell_measurement_reflns_used    34359
_cell_measurement_temperature    298
_cell_measurement_theta_max      67.9830
_cell_measurement_theta_min      2.4310
_cell_volume                     2738.11(4)
_computing_cell_refinement       'CrysAlisPro 1.171.44.105a (Rigaku OD, 2025)'
_computing_data_collection       'CrysAlisPro 1.171.44.105a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.105a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -94.00 -18.00   0.50    0.20    --  -40.83 135.00-179.00  152
  2  \w    -94.00 -18.00   0.50    0.20    --  -40.83 135.00   0.00  152
  3  \w     39.00  98.00   0.50    0.20    --   40.83-135.00 -65.00  118
  4  \w     39.00  98.00   0.50    0.20    --   40.83-135.00 114.00  118
  5  \w   -150.00 -66.00   0.50    0.60    --  -82.50-135.00 114.00  168
  6  \w    -94.00 -18.00   0.50    0.60    --  -82.50 135.00-179.00  152
  7  \w   -150.00 -66.00   0.50    0.60    --  -82.50-135.00 -65.00  168
  8  \w     39.00 120.00   0.50    0.60    --   96.04-135.00 -65.00  162
  9  \w     88.00 163.00   0.50    0.60    --   96.04 135.00   0.00  150
 10  \w     39.00 120.00   0.50    0.60    --   96.04-135.00 114.00  162
 11  \w     39.00 120.00   0.50    0.60    --   96.04-135.00 114.00  162
 12  \w     88.00 163.00   0.50    0.60    --   96.04 135.00-179.00  150
 13  \w   -109.00 -14.00   0.50    0.20    --  -40.83 -77.00 120.00  190
 14  \w    -78.00   4.00   0.50    0.20    --  -40.83 104.00-150.00  164
 15  \w    -28.00  31.00   0.50    0.20    --  -40.83  21.00-120.00  118
 16  \w    -24.00  35.00   0.50    0.20    --  -40.83  11.00 150.00  118
 17  \w   -107.00 -24.00   0.50    0.20    --  -40.83 -43.00 120.00  166
 18  \w   -109.00 -14.00   0.50    0.20    --  -40.83 -77.00 120.00  190
 19  \w    -28.00  31.00   0.50    0.20    --  -40.83  21.00  60.00  118
 20  \w    -61.00  26.00   0.50    0.20    --  -40.83  54.00-180.00  174
 21  \w    -28.00  31.00   0.50    0.20    --  -40.83  21.00 -90.00  118
 22  \w     22.00 113.00   0.50    0.20    --   40.83  21.00  30.00  182
 23  \w    -26.00  61.00   0.50    0.20    --   40.83 -54.00-120.00  174
 24  \w     18.00  78.00   0.50    0.20    --   40.83-104.00   0.00  120
 25  \w    -31.00  28.00   0.50    0.20    --   40.83 -21.00   0.00  118
 26  \w     22.00 113.00   0.50    0.20    --   40.83  21.00  30.00  182
 27  \w    -31.00  28.00   0.50    0.20    --   40.83 -21.00   0.00  118
 28  \w     18.00 109.00   0.50    0.20    --   40.83  65.00-180.00  182
 29  \w    -47.00 -15.00   0.50    0.60    --  -82.50  42.00 -30.00   64
 30  \w    -47.00 -15.00   0.50    0.60    --  -82.50  42.00  60.00   64
 31  \w    -47.00 -15.00   0.50    0.60    --  -82.50  42.00-180.00   64
 32  \w    -47.00 -15.00   0.50    0.60    --  -82.50  42.00  90.00   64
 33  \w    -47.00 -15.00   0.50    0.60    --  -82.50  42.00 -60.00   64
 34  \w    -47.00 -15.00   0.50    0.60    --  -82.50  42.00   0.00   64
 35  \w   -153.00 -68.00   0.50    0.60    --  -82.50 -25.00  60.00  170
 36  \w    -94.00 -18.00   0.50    0.60    --  -82.50 135.00   0.00  152
 37  \w    -47.00 -15.00   0.50    0.60    --  -82.50  42.00 150.00   64
 38  \w    -47.00 -15.00   0.50    0.60    --  -82.50  42.00  30.00   64
 39  \w    105.00 170.00   0.50    0.60    --   96.04  96.00 120.00  130
 40  \w     28.00  83.00   0.50    0.60    --   96.04 -68.00 150.00  110
 41  \w    105.00 170.00   0.50    0.60    --   96.04  96.00 -30.00  130
 42  \w     71.00 169.00   0.50    0.60    --   96.04  17.00 150.00  196
 43  \w     79.00 162.00   0.50    0.60    --   96.04  42.00-180.00  166
 44  \w     28.00  68.00   0.50    0.60    --   96.04 -59.00 120.00   80
 45  \w     82.00 164.00   0.50    0.60    --   96.04  33.00   0.00  164
 46  \w     79.00 162.00   0.50    0.60    --   96.04  42.00 -30.00  166
 47  \w     28.00  83.00   0.50    0.60    --   96.04 -68.00 -60.00  110
 48  \w    105.00 170.00   0.50    0.60    --   96.04  96.00   0.00  130
 49  \w     99.00 160.00   0.50    0.60    --   96.04 117.00-150.00  122
 50  \w     81.00 166.00   0.50    0.60    --   96.04  25.00 -60.00  170
 51  \w     29.00  57.00   0.50    0.60    --   96.04 -50.00  90.00   56
 52  \w     28.00  83.00   0.50    0.60    --   96.04 -68.00 -30.00  110
 53  \w     32.00 110.00   0.50    0.60    --   96.04-117.00 -60.00  156
 54  \w     28.00  68.00   0.50    0.60    --   96.04 -59.00   0.00   80
 55  \w     44.00 127.00   0.50    0.60    --   96.04-145.00  90.00  166
 56  \w     26.00 127.00   0.50    0.60    --   96.04 -87.00 -90.00  202
 57  \w     28.00  83.00   0.50    0.60    --   96.04 -68.00 -90.00  110
 58  \w     44.00 127.00   0.50    0.60    --   96.04-145.00-120.00  166
 59  \w     44.00 127.00   0.50    0.60    --   96.04-145.00-120.00  166
 60  \w     26.00 127.00   0.50    0.60    --   96.04 -87.00  60.00  202
 61  \w     79.00 162.00   0.50    0.60    --   96.04  42.00  30.00  166
 62  \w     27.00 105.00   0.50    0.60    --   96.04 -77.00  30.00  156
 63  \w     26.00 127.00   0.50    0.60    --   96.04 -87.00  60.00  202
 64  \w     79.00 162.00   0.50    0.60    --   96.04  42.00  30.00  166
 65  \w     74.00 163.00   0.50    0.60    --   96.04  59.00 -90.00  178
 66  \w     74.00 163.00   0.50    0.60    --   96.04  59.00 -90.00  178
 67  \w     71.00 169.00   0.50    0.60    --   96.04  17.00 150.00  196
 68  \w     81.00 164.00   0.50    0.60    --   96.04 145.00 -30.00  166
 69  \w     28.00  83.00   0.50    0.60    --   96.04 -68.00  90.00  110
 70  \w   -109.00 -14.00   0.50    0.20    --  -40.83 -77.00 -90.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0307430000
_diffrn_orient_matrix_UB_12      -0.0549265000
_diffrn_orient_matrix_UB_13      0.0705740000
_diffrn_orient_matrix_UB_21      0.0106021000
_diffrn_orient_matrix_UB_22      -0.0859845000
_diffrn_orient_matrix_UB_23      -0.0450905000
_diffrn_orient_matrix_UB_31      0.1520118000
_diffrn_orient_matrix_UB_32      0.0170955000
_diffrn_orient_matrix_UB_33      0.0000483000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            50545
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.097
_diffrn_reflns_theta_min         3.819
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.077
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.105a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic orangish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_preparation       'Vapour diffusion'
_exptl_crystal_recrystallization_method 'Solvent diffusion'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.652
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       1.82
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0317P)^2^+24.3795P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1189
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4603
_reflns_number_total             4953
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc03374h2.cif
_cod_data_source_block           Re1
_cod_depositor_comments          'Adding full bibliography for 1575245.cif.'
_cod_database_code               1575245
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O Re'
_shelx_estimated_absorpt_t_max   0.264
_shelx_estimated_absorpt_t_min   0.172
_diffrn_oxdiff_digest_od_ed
;

;
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00A(H00A), C00J(H00J), C00K(H00K), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00T(H00T), C00U(H00U), C00V(H00V),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C011(H011), C012(H012), C013(H013),
 C014(H014), C015(H015), C016(H016)
;
_shelx_res_checksum              36844
_shelx_hkl_checksum              78399
_olex2_submission_original_sample_id Re1
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.711
_oxdiff_exptl_absorpt_empirical_full_min 0.727