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_7702964
_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         'C17 H18 N2 O2 Ru'
_chemical_formula_sum            'C17 H18 N2 O2 Ru'
_chemical_formula_weight         383.40
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-02-23
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-09-12 deposited with the CCDC.	2019-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                98.820(7)
_cell_angle_beta                 95.605(6)
_cell_angle_gamma                104.953(6)
_cell_formula_units_Z            2
_cell_length_a                   5.9641(4)
_cell_length_b                   8.3166(7)
_cell_length_c                   15.9058(16)
_cell_measurement_reflns_used    2738
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.0470
_cell_measurement_theta_min      5.5800
_cell_volume                     745.39(11)
_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      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1768
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_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    -59.00  32.00   1.00    2.54    --  -41.52  38.00  30.00   91
  2  \w    -71.00  24.00   1.00    2.54    --  -41.52  77.00-120.00   95
  3  \w    -67.00  32.00   1.00    2.54    --  -41.52  57.00 120.00   99
  4  \w     83.00 110.00   1.00    2.54    --   41.52  38.00   0.00   27
  5  \w     32.00  57.00   1.00    2.54    --   41.52-125.00-180.00   25
  6  \w     86.00 178.00   1.00    7.57    --  105.92  45.00  60.00   92
  7  \w     35.00 126.00   1.00    7.57    --  105.92 -61.00  90.00   91
  8  \w     54.00 160.00   1.00    7.57    --  105.92  15.00-180.00  106
  9  \w     83.00 116.00   1.00    7.57    --  105.92  77.00   0.00   33
 10  \w     33.00  71.00   1.00    7.57    --  105.92-125.00   0.00   38
 11  \w    117.00 176.00   1.00    7.57    --  105.92  77.00   0.00   59
 12  \w     93.00 121.00   1.00    7.57    --  105.92-125.00 120.00   28
 13  \w     68.00  95.00   1.00    7.57    --  105.92 -77.00-180.00   27
 14  \w    110.00 139.00   1.00    7.57    --  105.92 -77.00-180.00   29
 15  \w     95.00 122.00   1.00    7.57    --  105.92 125.00-150.00   27
 16  \w     32.00 139.00   1.00    7.57    --  105.92 -77.00 -30.00  107
 17  \w     72.00 120.00   1.00    7.57    --  105.92-125.00 -60.00   48
 18  \w     43.00  68.00   1.00    7.57    --  105.92-125.00 -60.00   25
 19  \w     25.00  53.00   1.00    2.54    --   41.52-125.00 -90.00   28
 20  \w    101.00 128.00   1.00    7.57    --  105.92 -30.00 -30.00   27
 21  \w    126.00 153.00   1.00    7.57    --  105.92 125.00  60.00   27
 22  \w     31.00  58.00   1.00    7.57    --  105.92 -30.00 -30.00   27
 23  \w     83.00 116.00   1.00    7.57    --  105.92  61.00 -30.00   33
;
_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      -0.0704798000
_diffrn_orient_matrix_UB_12      -0.1934573000
_diffrn_orient_matrix_UB_13      -0.0055394000
_diffrn_orient_matrix_UB_21      0.0795111000
_diffrn_orient_matrix_UB_22      0.0251318000
_diffrn_orient_matrix_UB_23      0.0973706000
_diffrn_orient_matrix_UB_31      -0.2483935000
_diffrn_orient_matrix_UB_32      0.0040243000
_diffrn_orient_matrix_UB_33      0.0172566000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4176
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.247
_diffrn_reflns_theta_min         5.603
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.584
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.384
_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    1.708
_exptl_crystal_description       needle
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.017
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         4176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0689P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.0967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3781
_reflns_number_total             4176
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04174e2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7702963--7702968.cif.'
_cod_database_code               7702964
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'C17 H18 O2 N2 Ru'
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.5941(11)
 0.4059(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19)
3.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_shelx_res_checksum              3953
_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 1.399
_oxdiff_exptl_absorpt_empirical_full_min 0.717
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
_twin_special_details
;
Component 2 rotated by 179.9407\% 
 around [-0.00 -0.00 1.00] (reciprocal) or [0.35 0.32 0.88] (direct)
;