Cytotoxicity of photoactivatable bromo tricarbonyl manganese(i) compounds against human liver carcinoma cells.
Khaled, Rabaa M.; Friedrich, Alexandra; Ragheb, Mohamed A.; Abdel-Ghani, Nour T; Mansour, Ahmed M.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 9294–9305; doi:10.1039/d0dt01539c

data_7704700
_publ_section_title
;
 Cytotoxicity of photoactivatable bromo tricarbonyl manganese(i) compounds
 against human liver carcinoma cells.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9294
_journal_page_last               9305
_journal_paper_doi               10.1039/d0dt01539c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C19 H11 Br Mn N3 O5'
_chemical_formula_sum            'C19 H11 Br Mn N3 O5'
_chemical_formula_weight         496.16
_chemical_properties_physical    Moisture-sensitive,Light-sensitive
_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             2020-04-20
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.03.02 svn.r3394 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_audit_update_record
;
2020-04-27 deposited with the CCDC.	2020-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.292(2)
_cell_angle_beta                 92.660(2)
_cell_angle_gamma                92.168(2)
_cell_formula_units_Z            8
_cell_length_a                   6.8628(2)
_cell_length_b                   16.1907(4)
_cell_length_c                   34.5806(7)
_cell_measurement_reflns_used    23184
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.0720
_cell_measurement_theta_min      2.7140
_cell_volume                     3835.39(17)
_computing_cell_refinement       'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.43a (Rigaku OD, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_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    -83.00  -2.00   0.50    0.31    --  -47.45 111.00  55.00  162
  2  \w    -51.00 -14.00   0.50    2.00    --  -86.25  45.00   0.00   74
  3  \w    -26.00  28.00   0.50    0.31    --  -47.45  19.00 -30.00  108
  4  \w    -42.00  26.00   0.50    0.31    --  -47.45  37.00 -90.00  136
  5  \w    -27.00  26.00   0.50    0.31    --   47.45 -19.00 -60.00  106
  6  \w     24.00  88.00   0.50    0.31    --   47.45-111.00 -38.00  128
  7  \w     34.00  95.00   0.50    0.31    --   47.45-125.00 -90.00  122
  8  \w     35.00 108.00   0.50    2.00    --  107.75-111.00 -38.00  146
  9  \w     97.00 128.00   0.50    2.00    --  107.75-147.00  -3.64   62
 10  \w     80.00 106.00   0.50    2.00    --  107.75-108.00-112.79   52
 11  \w     87.00 124.00   0.50    2.00    --  107.75-141.00-153.12   74
 12  \w     68.00 110.00   0.50    2.00    --  107.75-125.00-120.00   84
 13  \w     56.00 132.00   0.50    2.00    --  107.75-154.00 -24.74  152
 14  \w     76.00 107.00   0.50    2.00    --  107.75-108.00  72.79   62
 15  \w     86.00 119.00   0.50    2.00    --  107.75-143.00 114.18   66
 16  \w     70.00 108.00   0.50    2.00    --  107.75-111.00 132.13   76
 17  \w     60.00 112.00   0.50    2.00    --  107.75-125.00  30.00  104
 18  \w     68.00  96.00   0.50    2.00    --  107.75 -94.00  30.00   56
 19  \w     71.00  96.00   0.50    2.00    --  107.75 -94.00   0.00   50
 20  \w     63.00  90.00   0.50    2.00    --  107.75-147.00  -3.64   54
 21  \w     35.00 106.00   0.50    2.00    --  107.75 -77.00  60.00  142
 22  \w     56.00  82.00   0.50    2.00    --  107.75-143.00 114.18   52
 23  \w     42.00  71.00   0.50    2.00    --  107.75-108.00  72.79   58
 24  \w     42.00  67.00   0.50    2.00    --  107.75 -77.00   0.00   50
 25  \w     37.00 107.00   0.50    2.00    --  107.75-107.00 -11.62  140
 26  \w     53.00  89.00   0.50    2.00    --  107.75 -77.00-120.00   72
 27  \w     55.00 107.00   0.50    2.00    --  107.75-125.00-180.00  104
 28  \w     48.00  79.00   0.50    2.00    --  107.75-141.00-153.12   62
 29  \w     36.00 108.00   0.50    2.00    --  107.75-125.00 -90.00  144
 30  \w     38.00  67.00   0.50    2.00    --  107.75 -61.00-120.00   58
 31  \w     35.00  71.00   0.50    2.00    --  107.75 -61.00-180.00   72
 32  \w     36.00 111.00   0.50    2.00    --  107.75-125.00-150.00  150
 33  \w     37.00  65.00   0.50    2.00    --  107.75-125.00-120.00   56
 34  \w     36.00  70.00   0.50    2.00    --  107.75 -61.00 -30.00   68
 35  \w     39.00  69.00   0.50    2.00    --  107.75 -61.00   0.00   60
 36  \w     37.00  63.00   0.50    2.00    --  107.75 -94.00  30.00   52
 37  \w     38.00  71.00   0.50    2.00    --  107.75 -61.00  90.00   66
 38  \w     35.00  64.00   0.50    2.00    --  107.75-111.00 132.13   58
 39  \w     35.00 104.00   0.50    2.00    --  107.75-125.00 120.00  138
 40  \w     94.00 178.00   0.50    2.00    --  107.75  15.00  30.00  168
 41  \w    114.00 168.00   0.50    2.00    --  107.75  61.00  60.00  108
 42  \w    119.00 158.00   0.50    2.00    --  107.75 125.00   0.00   78
 43  \w    114.00 178.00   0.50    2.00    --  107.75 125.00 -60.00  128
 44  \w    142.00 169.00   0.50    2.00    --  107.75 125.00 -90.00   54
 45  \w    107.00 175.00   0.50    2.00    --  107.75  61.00  30.00  136
 46  \w    103.00 178.00   0.50    2.00    --  107.75 111.00  55.00  150
 47  \w     95.00 178.00   0.50    2.00    --  107.75  30.00 120.00  166
 48  \w     96.00 149.00   0.50    2.00    --  107.75  45.00 -30.00  106
 49  \w     94.00 178.00   0.50    2.00    --  107.75  15.00  60.00  168
 50  \w    102.00 128.00   0.50    2.00    --  107.75  30.00 150.00   52
 51  \w     92.00 175.00   0.50    2.00    --  107.75  61.00  90.00  166
 52  \w     95.00 142.00   0.50    2.00    --  107.75 125.00 -30.00   94
 53  \w     91.00 162.00   0.50    2.00    --  107.75  61.00 -30.00  142
 54  \w     96.00 134.00   0.50    2.00    --  107.75 125.00 -90.00   76
 55  \w    -24.00  62.00   0.50    0.31    --   47.45 -57.00  90.00  172
 56  \w    -82.00 -13.00   0.50    2.00    --  -86.25 111.00  55.00  138
 57  \w   -159.00 -65.00   0.50    2.00    --  -86.25 -72.00  39.85  188
 58  \w   -120.00 -73.00   0.50    0.31    --  -47.45-125.00   0.00   94
 59  \w   -120.00 -73.00   0.50    0.31    --  -47.45-125.00 -90.00   94
 60  \w   -120.00 -73.00   0.50    0.31    --  -47.45-125.00-120.00   94
 61  \w   -159.00 -81.00   0.50    2.00    --  -86.25-111.00 -38.00  156
 62  \w   -120.00 -73.00   0.50    0.31    --  -47.45-125.00 150.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0440237000
_diffrn_orient_matrix_UB_12      0.0062717000
_diffrn_orient_matrix_UB_13      -0.0431898000
_diffrn_orient_matrix_UB_21      -0.1693461000
_diffrn_orient_matrix_UB_22      0.0589647000
_diffrn_orient_matrix_UB_23      -0.0064034000
_diffrn_orient_matrix_UB_31      0.1412718000
_diffrn_orient_matrix_UB_32      0.0745048000
_diffrn_orient_matrix_UB_33      0.0090946000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1281
_diffrn_reflns_av_unetI/netI     0.0946
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            55706
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.066
_diffrn_reflns_theta_max         67.066
_diffrn_reflns_theta_min         2.558
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.376
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.227
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.43a (Rigaku Oxford Diffraction, 2019) Numerical
absorption correction based on gaussian integration over a 
multifaceted crystal model Empirical absorption correction using 
spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_description       plate
_exptl_crystal_F_000             1968
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol'
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.102
_refine_diff_density_max         1.962
_refine_diff_density_min         -1.293
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1046
_refine_ls_number_reflns         13158
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1198
_refine_ls_R_factor_gt           0.0981
_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^)+(0.1560P)^2^+28.5257P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2706
_refine_ls_wR_factor_ref         0.2852
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10089
_reflns_number_total             13158
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01539c2.cif
_cod_data_source_block           cmpd_6
_cod_depositor_comments
'Adding full bibliography for 7704700--7704702.cif.'
_cod_original_cell_volume        3835.38(16)
_cod_database_code               7704700
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.488
_shelx_estimated_absorpt_t_min   0.238
_reflns_odcompleteness_completeness 92.07
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9946(5)
 0.0054(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13), C15(H15),
 C16(H16), C18(H18), C19(H19), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10),
 C11(H11), C13(H13), C15(H15), C16(H16), C18(H18), C19(H19), C5(H5), C6(H6),
 C7(H7), C8(H8), C10(H10), C11(H11), C13(H13), C15(H15), C16(H16), C18(H18),
 C19(H19), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C15(H15), C16(H16), C18(H18), C19(H19)
;
_shelx_res_checksum              62632
_olex2_date_sample_data_collection 2020-02-20
_olex2_date_sample_submission    2019-12-01
_olex2_exptl_crystal_mounting_method
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 800).
;
_olex2_submission_original_sample_id R/Q-NO2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_diffrn_reflns_filtered   17164
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.202
_oxdiff_exptl_absorpt_empirical_full_min 0.301