Organometallic nucleoside analogues: effect of the metallocene metal atom on cancer cell line toxicity.
Ismail, Media K.; Armstrong, Katie A.; Hodder, Samantha L.; Horswell, Sarah L.; Male, Louise; Nguyen, Huy V.; Wilkinson, Edward A.; Hodges, Nikolas J.; Tucker, James H. R.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 1181–1190; doi:10.1039/c9dt04174e

data_7702965
_publ_section_title
;
 Organometallic nucleoside analogues: effect of the metallocene metal atom
 on cancer cell line toxicity.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1181
_journal_page_last               1190
_journal_paper_doi               10.1039/c9dt04174e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C16 H19 I O2 Ru'
_chemical_formula_sum            'C16 H19 I O2 Ru'
_chemical_formula_weight         471.28
_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             2018-07-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-09-12 deposited with the CCDC.	2019-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                111.683(7)
_cell_angle_beta                 91.422(6)
_cell_angle_gamma                93.468(5)
_cell_formula_units_Z            2
_cell_length_a                   8.1567(5)
_cell_length_b                   10.1040(7)
_cell_length_c                   10.3448(7)
_cell_measurement_reflns_used    4459
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      28.5010
_cell_measurement_theta_min      3.1990
_cell_volume                     789.77(10)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1768
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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    -21.00 106.00   1.00    2.17    --   19.87  57.00 -90.00  127
  2  \w     41.00  81.00   1.00    2.17    --  -18.77 178.00 -60.00   40
  3  \w     36.00 118.00   1.00    2.17    --   19.87 178.00   0.00   82
  4  \w     -4.00 109.00   1.00    2.17    --   19.87  38.00 150.00  113
  5  \w     -8.00 116.00   1.00    2.17    --   19.87  77.00   0.00  124
  6  \w    -34.00  55.00   1.00    2.17    --   19.87 -57.00 120.00   89
  7  \w    -54.00  62.00   1.00    2.17    --   19.87 -77.00  30.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0106391000
_diffrn_orient_matrix_UB_12      0.0013830000
_diffrn_orient_matrix_UB_13      -0.0677367000
_diffrn_orient_matrix_UB_21      0.0565389000
_diffrn_orient_matrix_UB_22      -0.0533425000
_diffrn_orient_matrix_UB_23      -0.0250400000
_diffrn_orient_matrix_UB_31      -0.0655707000
_diffrn_orient_matrix_UB_32      -0.0537771000
_diffrn_orient_matrix_UB_33      -0.0155976000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6017
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.676
_diffrn_reflns_theta_min         2.409
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.945
_exptl_absorpt_correction_T_max  -0.010
_exptl_absorpt_correction_T_min  10000000.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.982
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.115
_refine_diff_density_max         4.532
_refine_diff_density_min         -2.327
_refine_diff_density_rms         0.467
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         6017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0803
_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^)+(0.0857P)^2^+17.1839P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2123
_refine_ls_wR_factor_ref         0.2224
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4596
_reflns_number_total             6017
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04174e2.cif
_cod_data_source_block           8-(S_Sp)
_cod_depositor_comments
'Adding full bibliography for 7702963--7702968.cif.'
_cod_database_code               7702965
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C16 H19 I O Ru'
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9172(10)
 0.0828(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C11(H11)
3.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C15(H15A,H15B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10)
3.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C16(H16A,H16B,H16C)
;
_shelx_res_checksum              11097
_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 1.636
_oxdiff_exptl_absorpt_empirical_full_min 0.655
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
_twin_special_details
;
Component 2 rotated by 8.4751\% 
 around [0.99 -0.04 -0.15] (reciprocal) or [1.00 -0.01 -0.08] (direct)
;