Structural Determinants of p53-Independence in Anticancer Ruthenium-Arene Schiff-Base Complexes.
Chow, Mun Juinn; Babak, Maria V.; Wong, Daniel Yuan Qiang; Pastorin, Giorgia; Gaiddon, Christian; Ang, Wee Han; Molecular pharmaceutics 13 (2016) 2543–2554; doi:10.1021/acs.molpharmaceut.6b00348

data_1543375
_publ_section_title
;
 Structural Determinants of p53-Independence in Anticancer Ruthenium-Arene
 Schiff-Base Complexes.
;
_journal_issue                   7
_journal_name_full               'Molecular pharmaceutics'
_journal_page_first              2543
_journal_page_last               2554
_journal_paper_doi               10.1021/acs.molpharmaceut.6b00348
_journal_volume                  13
_journal_year                    2016
_chemical_formula_moiety         '(Ru C28 H29 N2 Cl2) Cl 2(CH2 Cl2)'
_chemical_formula_sum            'C30 H33 Cl7 N2 Ru'
_chemical_formula_weight         770.80
_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_method           SHELXL-2014/7
_cell_angle_alpha                95.336(2)
_cell_angle_beta                 104.273(2)
_cell_angle_gamma                96.960(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2070(3)
_cell_length_b                   12.9134(6)
_cell_length_c                   15.5705(7)
_cell_measurement_reflns_used    7904
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.59
_cell_volume                     1574.44(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24879
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         2.230
_diffrn_source                   'Sealed Microfocus Source'
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.074
_refine_diff_density_max         1.133
_refine_diff_density_min         -1.682
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         7724
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0348P)^2^+5.6150P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1139
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5813
_reflns_number_total             7724
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mp6b00348_si_001.cif
_cod_data_source_block           Complex9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'Not Measured' was changed to '?'
- the value is perceived as not measured.

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

 Adding full bibliography for 1543374--1543375.cif.
;
_cod_database_code               1543375
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              29811
_shelx_hkl_checksum              55176