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_7702967
_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         'C12 H12 Ru'
_chemical_formula_sum            'C12 H12 Ru'
_chemical_formula_weight         257.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-02-03
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2019-09-13 deposited with the CCDC.	2019-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.876(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9888(12)
_cell_length_b                   5.6864(5)
_cell_length_c                   14.2237(16)
_cell_measurement_reflns_used    2285
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5920
_cell_measurement_theta_min      3.0890
_cell_volume                     952.26(17)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.983
_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    -96.00 -70.00   1.00   25.00    --   -6.00   0.00-180.00   26
  2  \w    -75.00  24.00   1.00   25.00    --   -6.00 -72.00-150.00   99
  3  \w    -53.00  20.00   1.00   25.00    --   -6.00 -72.00  30.00   73
;
_diffrn_measurement_device       'four-circle \k diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0595034000
_diffrn_orient_matrix_UB_12      0.0190578000
_diffrn_orient_matrix_UB_13      -0.0107524000
_diffrn_orient_matrix_UB_21      -0.0037929000
_diffrn_orient_matrix_UB_22      -0.0293655000
_diffrn_orient_matrix_UB_23      0.0477443000
_diffrn_orient_matrix_UB_31      0.0085702000
_diffrn_orient_matrix_UB_32      0.1197850000
_diffrn_orient_matrix_UB_33      0.0134445000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3039
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.586
_diffrn_reflns_theta_min         2.917
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.590
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_description       plate
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.561
_refine_diff_density_min         -2.174
_refine_diff_density_rms         0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         3039
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0732
_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^)+(0.1599P)^2^+4.8333P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2051
_refine_ls_wR_factor_ref         0.2153
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2597
_reflns_number_total             3039
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04174e2.cif
_cod_data_source_block           15
_cod_depositor_comments
'Adding full bibliography for 7702963--7702968.cif.'
_cod_original_cell_volume        952.26(16)
_cod_database_code               7702967
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'C12 H12 Ru'
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.542(3) 0.458(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10),
 C11(H11)
4.b X=CH2 refined with riding coordinates:
 C12(H12A,H12B)
;
_shelx_res_checksum              30665
_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 6.050
_oxdiff_exptl_absorpt_empirical_full_min 0.361
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
_twin_special_details
;
Component 2 rotated by 179.9885\% around [1.00 -0.00 -0.00] (reciprocal) or [0.99 0.00 0.16] (direct) 

Mass fractions as calculated by ShelXL from BASF command: 
1 0.542(3) 
2 0.458(3)
;