Synthesis, structure, properties, and cytotoxicity of a (quinoline)RuCp<sup>+</sup> complex.
Hou, Zhilin; Vanecek, Allison S.; Tepe, Jetze J.; Odom, Aaron L.; Dalton transactions (Cambridge, England : 2003) 52 (2023) 721–730; doi:10.1039/d2dt03484k

data_7712003
_publ_section_title
;
 Synthesis, structure, properties, and cytotoxicity of a
 (quinoline)RuCp<sup>+</sup> complex.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              721
_journal_page_last               730
_journal_paper_doi               10.1039/d2dt03484k
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C23 H28 N Ru, F6 P, C H2 Cl2'
_chemical_formula_sum            'C24 H30 Cl2 F6 N P Ru'
_chemical_formula_weight         649.43
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-01-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2022-02-19 deposited with the CCDC.	2022-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.963(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.54010(10)
_cell_length_b                   14.8916(3)
_cell_length_c                   23.1878(4)
_cell_measurement_reflns_used    21906
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      30.1440
_cell_measurement_theta_min      2.7050
_cell_volume                     2593.86(8)
_computing_cell_refinement       'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.836
_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    -50.00  22.00   0.50    1.31    --    2.30   0.00  30.00  144
  2  \w      0.00  76.00   0.50    1.31    --    2.30  19.00  90.00  152
  3  \w     41.00  74.00   0.50    1.31    --    2.30   0.00  30.00   66
  4  \w    -11.00  15.00   0.50    1.31    --    2.30  57.00-120.00   52
  5  \w    -18.00  15.00   0.50    1.31    --   -2.77  57.00 -30.00   66
  6  \w     -2.00  24.00   0.50    1.31    --    2.30 -74.00-111.76   52
  7  \w    -15.00  15.00   0.50    1.31    --    2.30 -57.00 -30.00   60
  8  \w    -40.00  -2.00   0.50    1.31    --   -2.77 -37.00 -60.00   76
  9  \w    -15.00  12.00   0.50    1.31    --   -2.77 -57.00   0.00   54
 10  \w    -15.00  10.00   0.50    1.31    --   -2.77 -57.00  60.00   50
 11  \w    -14.00  12.00   0.50    1.31    --   -2.77 -57.00 120.00   52
 12  \w    -15.00  10.00   0.50    1.31    --   -2.77 -57.00 150.00   50
;
_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      -0.0127717000
_diffrn_orient_matrix_UB_12      -0.0463653000
_diffrn_orient_matrix_UB_13      0.0052800000
_diffrn_orient_matrix_UB_21      -0.0870307000
_diffrn_orient_matrix_UB_22      0.0091398000
_diffrn_orient_matrix_UB_23      0.0078463000
_diffrn_orient_matrix_UB_31      -0.0343475000
_diffrn_orient_matrix_UB_32      -0.0059266000
_diffrn_orient_matrix_UB_33      -0.0292150000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            10164
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.148
_diffrn_reflns_theta_min         2.231
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.90a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         10164
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0792P)^2^+3.1216P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1363
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9028
_reflns_number_total             10164
_reflns_threshold_expression     'I > 2\s(I)'
_twin_special_details
;
Component 2 rotated by -179.9722\% 
around [0.97 -0.00 -0.26] (reciprocal) or [1.00 -0.00 -0.00] (direct)
;
_cod_data_source_file            d2dt03484k2.cif
_cod_data_source_block           rucpqui_jun2020_twin1_hklf4
_cod_depositor_comments          'Adding full bibliography for 7712003.cif.'
_cod_database_code               7712003
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         RuC26H31NPF6
_shelx_estimated_absorpt_t_max   0.858
_shelx_estimated_absorpt_t_min   0.761
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.8276(7)
 0.1724(7)
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:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,
 H16B), C24(H24A,H24B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C8(H8), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23)
3.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C18(H18A,H18B,H18C)
;
_shelx_res_checksum              46929
_shelx_hkl_checksum              83425
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_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 1.080
_oxdiff_exptl_absorpt_empirical_full_min 0.842
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2