Cytotoxic hydrogen bridged ruthenium quinaldamide complexes showing induced cancer cell death by apoptosis.
Lord, Rianne M.; Allison, Simon J.; Rafferty, Karen; Ghandhi, Laura; Pask, Christopher M.; McGowan, Patrick C.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 13196–13203; doi:10.1039/c6dt01464j

data_7039782
_publ_section_title
;
 Cytotoxic hydrogen bridged ruthenium quinaldamide complexes showing
 induced cancer cell death by apoptosis.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13196
_journal_page_last               13203
_journal_paper_doi               10.1039/c6dt01464j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C52 H47 Br2 F4 N4 O2 Ru2, F6 P'
_chemical_formula_sum            'C52 H47 Br2 F10 N4 O2 P Ru2'
_chemical_formula_weight         1342.86
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-06-24
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-06-30 deposited with the CCDC.
2016-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                99.953(3)
_cell_angle_beta                 94.128(3)
_cell_angle_gamma                102.191(2)
_cell_formula_units_Z            1
_cell_length_a                   9.6940(3)
_cell_length_b                   10.1017(3)
_cell_length_c                   13.7167(5)
_cell_measurement_reflns_used    27166
_cell_measurement_temperature    148(2)
_cell_measurement_theta_max      37.8250
_cell_measurement_theta_min      2.1070
_cell_volume                     1284.93(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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_temperature      148.15
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_details
;
  1 phi      0.01  359.51   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
  24.1562   30.0000  -30.0116     -     719

  2 phi     -0.01  359.38   0.4998    5.0000
omega____ theta____ kappa____ phi______ frames
  19.4492   28.0000   50.0148     -     719

  3 phi      0.03  359.53   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
  -0.4243  -28.0000  -85.0397     -     719

  4 omega   27.37   86.87   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       34.0000 -125.0673   27.5573 119

  5 omega  -13.69    7.31   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.0000  -55.0136  -82.4841 42

  6 omega  293.31  346.31   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.0000  -55.0134  -82.4845 106
;
_diffrn_measurement_device_type
'Nonius KappaCCD area detector diffractometer'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_orient_matrix_UB_11      0.0119960000
_diffrn_orient_matrix_UB_12      0.0630428000
_diffrn_orient_matrix_UB_13      -0.0175827000
_diffrn_orient_matrix_UB_21      0.0056463000
_diffrn_orient_matrix_UB_22      0.0370153000
_diffrn_orient_matrix_UB_23      0.0495624000
_diffrn_orient_matrix_UB_31      0.0741613000
_diffrn_orient_matrix_UB_32      0.0039132000
_diffrn_orient_matrix_UB_33      0.0051187000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.858
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17044
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         38.265
_diffrn_reflns_theta_min         2.343
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.255
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.398
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         17044
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.229
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0590
_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^)+(0.0148P)^2^+6.1199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1259
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15882
_reflns_number_total             17044
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01464j2.cif
_cod_data_source_block           kr219_twin1_hklf4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_colour_primary' value 'Red' changed to 'red'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7039777--7039782.cif.
;
_cod_database_code               7039782
_chemical_oxdiff_formula         'C52 H47 Br2 F10 N4 O2 P Ru2'
_diffrn_oxdiff_twin_integration_method simultaneous
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.7648 0.2352
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C25B-C24B = C25A-C24A = C26B-C24B = C26A-C24A
 1.52 with sigma of 0.01
4. Others
 Fixed Sof: C24A(0.65) H24A(0.65) C25A(0.65) H25A(0.65) H25B(0.65) H25C(0.65)
 C26A(0.65) H26A(0.65) H26B(0.65) H26C(0.65) C26B(0.35) H26D(0.35) H26E(0.35)
 H26F(0.35) C25B(0.35) H25D(0.35) H25E(0.35) H25F(0.35) C24B(0.35) H24B(0.35)
5.a Ternary CH refined with riding coordinates:
 C24A(H24A), C24B(H24B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C15(H15), C2(H2), C8(H8), C5(H5), C23(H23), C12(H12), C22(H22),
 C4(H4), C13(H13), C7(H7), C20(H20), C19(H19)
5.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C25A(H25A,H25B,H25C), C26A(H26A,H26B,H26C), C26B(H26D,
 H26E,H26F), C25B(H25D,H25E,H25F)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'