CF3 Derivatives of the Anticancer Ru(III) Complexes KP1019, NKP-1339, and Their Imidazole and Pyridine Analogues Show Enhanced Lipophilicity, Albumin Interactions, and Cytotoxicity.
Chang, Stephanie W.; Lewis, Andrew R.; Prosser, Kathleen E.; Thompson, John R.; Gladkikh, Margarita; Bally, Marcel B.; Warren, Jeffrey J.; Walsby, Charles J.; Inorganic chemistry 55 (2016) 4850–4863; doi:10.1021/acs.inorgchem.6b00359

data_4347582
_publ_section_title
;
 CF3 Derivatives of the Anticancer Ru(III) Complexes KP1019, NKP-1339, and
 Their Imidazole and Pyridine Analogues Show Enhanced Lipophilicity,
 Albumin Interactions, and Cytotoxicity.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4850
_journal_page_last               4863
_journal_paper_doi               10.1021/acs.inorgchem.6b00359
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety
'2(C36 H30 N P2), 2(C16 H10 Cl4 F6 N4 Ru), C3 H6 O'
_chemical_formula_sum            'C107 H86 Cl8 F12 N10 O P4 Ru2'
_chemical_formula_weight         2365.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                116.3420(10)
_cell_angle_beta                 94.3340(10)
_cell_angle_gamma                105.2740(10)
_cell_formula_units_Z            1
_cell_length_a                   13.9152(6)
_cell_length_b                   14.7570(6)
_cell_length_c                   15.9237(6)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.37
_cell_volume                     2755.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement
'SHELXL-2015 (Sheldrick 2015), Shelxle (H\"ubschle et al., 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43744
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.358
_diffrn_reflns_theta_min         1.464
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick , 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       Block
_exptl_crystal_F_000             1198
_refine_diff_density_max         1.172
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     708
_refine_ls_number_reflns         10099
_refine_ls_number_restraints     618
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1011P)^2^+0.8528P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1630
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6863
_reflns_number_total             10099
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00359_si_002.cif
_cod_data_source_block           3c
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4347582
_shelx_res_checksum              88900
_shelx_hkl_checksum              95590