Photoinduced synergistic cytotoxicity towards cancer cells <i>via</i> Ru(II) complexes.
Han, Zhong; Chen, Yuncong; Wang, Yanjun; Shi, Xiangchao; Yuan, Hao; Bai, Yang; Chen, Zhongyan; Fang, Hongbao; He, Weijiang; Guo, Zijian; Dalton transactions (Cambridge, England : 2003) 49 (2020) 13954–13957; doi:10.1039/d0dt02627a

data_7705420
_publ_section_title
;
 Photoinduced synergistic cytotoxicity towards cancer cells <i>via</i>
 Ru(II) complexes.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13954
_journal_page_last               13957
_journal_paper_doi               10.1039/d0dt02627a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C40 H27 N6 O Ru, N O3'
_chemical_formula_sum            'C40 H27 N7 O4 Ru'
_chemical_formula_weight         770.75
_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   geom
_audit_creation_date             2016-02-01
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2020-07-22 deposited with the CCDC.	2020-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                97.92(7)
_cell_angle_beta                 102.57(7)
_cell_angle_gamma                117.39(5)
_cell_formula_units_Z            2
_cell_length_a                   13.31(5)
_cell_length_b                   14.41(5)
_cell_length_c                   14.49(6)
_cell_measurement_reflns_used    1283
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.02
_cell_measurement_theta_min      2.52
_cell_volume                     2316(15)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.2752
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         1.819
_exptl_absorpt_coefficient_mu    0.379
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_description       rod
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.657
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.831
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7971
_refine_ls_number_restraints     118
_refine_ls_restrained_S_all      0.847
_refine_ls_R_factor_all          0.2097
_refine_ls_R_factor_gt           0.0990
_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^)+(0.1195P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2175
_refine_ls_wR_factor_ref         0.2661
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2698
_reflns_number_total             7971
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02627a2.cif
_cod_data_source_block           3-sr
_cod_depositor_comments          'Adding full bibliography for 7705420.cif.'
_cod_database_code               7705420
_shelxl_version_number           2014-3
_shelx_estimated_absorpt_t_max   0.963
_shelx_estimated_absorpt_t_min   0.945
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C30-C28 = C28-C26 = C26-C30
 2.38 with sigma of 0.02
 C25-C29 = C29-C27 = C27-C25
 2.38 with sigma of 0.02
 C16-C14 = C14-C21 = C21-C16
 2.38 with sigma of 0.02
 C17-C15 = C15-C22 = C22-C17
 2.38 with sigma of 0.02
 C14-C12 = C12-N3 = N3-C14
 2.38 with sigma of 0.02
 C15-C13 = C13-C11 = C11-C15
 2.38 with sigma of 0.02
 C19-C17 = C17-N4 = N4-C19
 2.38 with sigma of 0.02
 C20-C18 = C18-C16 = C16-C20
 2.38 with sigma of 0.02
 C34-C32 = C32-N6 = N6-C34
 2.38 with sigma of 0.02
 C35-C33 = C33-C31 = C31-C35
 2.38 with sigma of 0.02
 C39-C37 = C37-N5 = N5-C39
 2.38 with sigma of 0.02
 C40-C38 = C38-C36 = C36-C40
 2.38 with sigma of 0.02
 C7-C9 = C9-N2 = N2-C7
 2.38 with sigma of 0.02
 C6-C8 = C8-C10 = C10-C6
 2.38 with sigma of 0.02
 C2-C4 = C4-N1 = N1-C2
 2.38 with sigma of 0.02
 C1-C3 = C3-C5 = C5-C1
 2.38 with sigma of 0.02
3. Restrained planarity
 C23, C24, C25, C30, C29, C28, C27, C26
 with sigma of 0.1
 C20, C19, C18, C17, C16, N4, C15, C14, C13, C12, C11, N3, C22, C21
 with sigma of 0.1
 C40, C39, C38, C37, C36, N5, C35, C34, C33, C32, C31, N6
 with sigma of 0.1
 C1, C2, C3, C4, C5, N1, C6, C7, C8, C9, C10, N2
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C38) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C40(H40),
 C39(H39), C38(H38), C37(H37), C34(H34), C33(H33), C32(H32), C31(H31), C20(H20),
  C19(H19), C18(H18), C13(H13), C12(H12), C11(H11), C22(H22), C26(H26),
 C30(H30), C29(H29), C27(H27)
5.b Fitted hexagon refined as free rotating group:
 C26(C25,C30,C29,C28,C27)
;
_olex2_submission_special_instructions 'No special instructions were received'