Cyclometalated iridium(iii) complexes induce mitochondria-derived paraptotic cell death and inhibit tumor growth in vivo.
He, Liang; Wang, Kang-Nan; Zheng, Yue; Cao, Jian-Jun; Zhang, Ming-Fang; Tan, Cai-Ping; Ji, Liang-Nian; Mao, Zong-Wan; Dalton transactions (Cambridge, England : 2003) 47 (2018) 6942–6953; doi:10.1039/c8dt00783g

data_7701912
_publ_section_title
;
 Cyclometalated iridium(iii) complexes induce mitochondria-derived
 paraptotic cell death and inhibit tumor growth in vivo.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6942
_journal_page_last               6953
_journal_paper_doi               10.1039/c8dt00783g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C51 H35 Ir N5, F6 P, C H2 Cl2'
_chemical_formula_sum            'C52 H35 Cl2 F6 Ir N5 P'
_chemical_formula_weight         1137.92
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-11-01
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-12-21 deposited with the CCDC.
2018-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.268(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7563(10)
_cell_length_b                   26.9979(14)
_cell_length_c                   12.3453(8)
_cell_measurement_reflns_used    20070
_cell_measurement_temperature    298
_cell_measurement_theta_max      55.09
_cell_measurement_theta_min      6.38
_cell_volume                     4581.3(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            38091
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.134
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.176
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2248
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.159
_refine_diff_density_min         -1.497
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         10483
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1309P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1719
_refine_ls_wR_factor_ref         0.1894
_reflns_number_gt                7601
_reflns_number_total             10483
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt00783g2.cif
_cod_data_source_block           a
_cod_database_code               7701912
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C52-Cl1 = C52-Cl2
 1.7 with sigma of 0.01
 C25-C24
 1.5 with sigma of 0.01
 C23-C25
 2.5 with sigma of 0.01
 C26-C24
 2.6 with sigma of 0.01
 Cl1-Cl2
 2.85 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C52 \\sim Cl1 \\sim Cl2 \\sim C22 \\sim C26: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.005
F9 \\sim F10 \\sim F3 \\sim F6 \\sim F4: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.005
Uanis(C52) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.005
Uanis(F9) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F6) \\sim
Ueq, Uanis(F4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.005
4.a Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C2(H2), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C26(H26),
  C27(H27), C28(H28), C29(H29), C32(H32), C33(H33), C34(H34), C35(H35),
 C37(H37), C38(H38), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49)
4.c Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C)
;
_olex2_submission_special_instructions 'No special instructions were received'