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_7039781
_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 H49 Br2 F2 N4 O2 Ru2, F6 P'
_chemical_formula_sum            'C52 H49 Br2 F8 N4 O2 P Ru2'
_chemical_formula_weight         1306.88
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2016-06-15
_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                72.595(3)
_cell_angle_beta                 83.935(4)
_cell_angle_gamma                73.979(3)
_cell_formula_units_Z            1
_cell_length_a                   9.4885(4)
_cell_length_b                   9.8280(3)
_cell_length_c                   14.7862(6)
_cell_measurement_reflns_used    16342
_cell_measurement_temperature    148(2)
_cell_measurement_theta_max      36.8300
_cell_measurement_theta_min      2.3250
_cell_volume                     1264.22(9)
_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
;
APEX 2 software, Bruker Nonius 2004
;
_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  'local program'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      148.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_details
;
  1 phi   -179.98  179.52   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
  26.6763   30.0000  -42.0167     -     719

  2 phi    -67.68  179.32   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
 -50.1719  -37.5000   95.5348     -     494

  3 omega   70.37  116.37   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000 -164.7503 -109.8047 92

  4 omega  233.73  302.73   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.5000 -147.1258   77.5962 138

  5 omega -105.58  -17.58   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.5000  140.6036   94.9166 176

  6 omega   -3.08   39.42   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       27.5000   30.5150  -92.5050 85

  7 phi    -62.01  179.49   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
  10.0474  -25.0000  -87.0339     -     483

  8 phi   -123.79  179.21   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
  47.9085   17.5000 -114.5508     -     606
;
_diffrn_measurement_device_type  'Bruker X8 Apex diffractometer'
_diffrn_measurement_method       'Rotation images'
_diffrn_orient_matrix_UB_11      0.0558747000
_diffrn_orient_matrix_UB_12      0.0093878000
_diffrn_orient_matrix_UB_13      0.0240958000
_diffrn_orient_matrix_UB_21      -0.0415220000
_diffrn_orient_matrix_UB_22      -0.0136022000
_diffrn_orient_matrix_UB_23      0.0430288000
_diffrn_orient_matrix_UB_31      0.0347374000
_diffrn_orient_matrix_UB_32      -0.0765103000
_diffrn_orient_matrix_UB_33      0.0098383000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0118
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15986
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         36.888
_diffrn_reflns_theta_min         2.303
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    2.284
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75528
_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    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.640
_refine_diff_density_min         -2.046
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         15986
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0574P)^2^+4.6881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1323
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15096
_reflns_number_total             15986
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01464j2.cif
_cod_data_source_block           kr275_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               7039781
_chemical_oxdiff_formula         'C52 H49 Br2 F2 N4 O2 Ru2'
_diffrn_oxdiff_twin_integration_method simultaneous
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.6364(7) 0.3636(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C24(H24)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C12(H12), C13(H13), C15(H15),
 C16(H16), C19(H19), C20(H20), C22(H22), C23(H23)
3.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'