LMCT transition-based red-light photochemotherapy using a tumour-selective ferrocenyl iron(iii) coumarin conjugate.
Sarkar, Tukki; Bhattacharyya, Arnab; Banerjee, Samya; Hussain, Akhtar; Chemical communications (Cambridge, England) 56 (2020) 7981–7984; doi:10.1039/d0cc03240a

data_7126703
_publ_section_title
;
 LMCT transition-based red-light photochemotherapy using a
 tumour-selective ferrocenyl iron(iii) coumarin conjugate.
;
_journal_issue                   57
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7981
_journal_page_last               7984
_journal_paper_doi               10.1039/d0cc03240a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C29 H27 Cl Fe2 N3 O2'
_chemical_formula_sum            'C29 H27 Cl Fe2 N3 O2'
_chemical_formula_weight         596.68
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-08-01 deposited with the CCDC.	2020-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.963(4)
_cell_angle_gamma                90
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_cell_length_b                   19.5940(12)
_cell_length_c                   11.9682(8)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.137
_cell_measurement_theta_min      1.039
_cell_volume                     1271.1(2)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  empirical
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0456
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_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30005
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.137
_diffrn_reflns_theta_min         2.012
_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            Brown
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_exptl_crystal_description       Cubic
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_refine_ls_R_factor_all          0.0825
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0569P)^2^+0.3082P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1200
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4732
_reflns_number_total             7603
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc03240a2.cif
_cod_data_source_block           akh_ACIEE1
_cod_depositor_comments
;
          Adding full bibliography for 7126703.cif.

2025-03-18
The value of the b parameter of the unit cell has been changed from
9.5940 to 19.5940 A.
With the original value of b, the structure displayed is chemically
impossible. The value 19.5940 has been taken from the supplementary
material of the paper.
Apparently, the "1" must have dissappeared in some buggy edition of
the file.
                 miguel

2025-03-30
Z value fixed to be consistent with given formula
                 miguel
;
_cod_original_formula_units_Z            2
_cod_original_cell_volume        2596.1(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7126703
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.705
_shelx_estimated_absorpt_t_max   0.885
_shelx_res_checksum              97471
_shelx_hkl_checksum              27089