Morphological and in vitro evaluation of programmed cell death in MCF-7 cells by new organoruthenium(II) complexes
Devagi, Ganesan; Reyhaneh, Farghadani; Dallemer, Frederic; Jayakumar, Rajarajeswaran; Palaniappan, kalaivani; Prabhakaran, Rathinasabapathi; New J. Chem. 41 (2017) 8620–8636; doi:10.1039/C7NJ01707C

data_7056392
_publ_section_title
;
 Morphological and in vitro evaluation of programmed cell death in MCF-7
 cells by new organoruthenium(II) complexes
;
_journal_issue                   16
_journal_name_full               'New J. Chem.'
_journal_page_first              8620
_journal_page_last               8636
_journal_paper_doi               10.1039/C7NJ01707C
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C28 H30 N3 P Ru S, 2(C H Cl3), Cl'
_chemical_formula_sum            'C30 H32 Cl7 N3 P Ru S'
_chemical_formula_weight         846.83
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-11-16
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2017-01-04 deposited with the CCDC.
2017-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.075(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5078(6)
_cell_length_b                   8.1447(3)
_cell_length_c                   29.4236(10)
_cell_measurement_reflns_used    13756
_cell_measurement_temperature    293
_cell_measurement_theta_max      23.9640
_cell_measurement_theta_min      3.8930
_cell_volume                     3711.0(2)
_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
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_details
;
  1 omega  -20.00   50.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        8.6419  -99.0000  150.0000 70

  2 omega  -24.00   85.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        8.6419   77.0000  -60.0000 109

  3 omega  -16.00   83.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        8.6419   38.0000  -90.0000 99

  4 omega  -16.00   83.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        8.6419   38.0000   60.0000 99

  5 omega  -20.00   50.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        8.6419  -99.0000   90.0000 70

  6 omega  -16.00   83.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        8.6419   38.0000  150.0000 99

  7 omega  -20.00   50.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        8.6419  -99.0000  -30.0000 70

  8 omega  -20.00   50.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        8.6419  -99.0000 -150.0000 70

  9 omega  -64.00   37.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        8.6419  -57.0000  -30.0000 101

 10 omega  -20.00   50.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        8.6419  -99.0000  -60.0000 70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0138906000
_diffrn_orient_matrix_UB_12      0.0614161000
_diffrn_orient_matrix_UB_13      0.0150499000
_diffrn_orient_matrix_UB_21      0.0419173000
_diffrn_orient_matrix_UB_22      0.0351041000
_diffrn_orient_matrix_UB_23      0.0009241000
_diffrn_orient_matrix_UB_31      -0.0121776000
_diffrn_orient_matrix_UB_32      0.0507737000
_diffrn_orient_matrix_UB_33      -0.0188551000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            80452
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.673
_diffrn_reflns_theta_min         3.467
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.051
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72409
_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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_description       prism
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         8840
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0598
_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^)+(0.0367P)^2^+6.2067P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1200
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6698
_reflns_number_total             8840
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj01707c2.cif
_cod_data_source_block           cracm
_cod_original_cell_volume        3711.1(2)
_cod_database_code               7056392
_shelxl_version_number           2014/6
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.66
_olex2_refinement_description
;
1. 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
2. Rigid bond restraints
 Cl7, Cl8, Cl9, Cl10, Cl11, Cl12, C35
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl1, Cl2, Cl3, Cl4, Cl5, Cl6, C32
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Others
 Fixed Sof: H1(0.5) H2(0.5) Cl1(0.8) Cl2(0.8) Cl3(0.8) Cl4(0.2) Cl5(0.2)
 Cl6(0.2) H32(0.8) H32A(0.2) Cl7(0.85) Cl8(0.85) Cl9(0.85) Cl10(0.15)
 Cl11(0.15) Cl12(0.15) H35A(0.15) H35(0.85)
4.a Ternary CH refined with riding coordinates:
 C32(H32), C32(H32A), C35(H35A), C35(H35)
4.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C24(H24), C25(H25), C26(H26), C27(H27), C28(H28)
4.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C)
;
_olex2_submission_special_instructions 'No special instructions were received'