Oncosis-inducing cyclometalated iridium(iii) complexes.
Guan, Ruilin; Chen, Yu; Zeng, Leli; Rees, Thomas W.; Jin, Chengzhi; Huang, Juanjuan; Chen, Zhe-Sheng; Ji, Liangnian; Chao, Hui; Chemical science 9 (2018) 5183–5190; doi:10.1039/c8sc01142g

data_1549375
_publ_section_title
;
 Oncosis-inducing cyclometalated iridium(iii) complexes.
;
_journal_issue                   23
_journal_name_full               'Chemical science'
_journal_page_first              5183
_journal_page_last               5190
_journal_paper_doi               10.1039/c8sc01142g
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C54 H33 Cl0.38 Ir N6 S2, 0.62(Cl)'
_chemical_formula_sum            'C54 H33 Cl Ir N6 S2'
_chemical_formula_weight         1057.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-09-30
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_audit_update_record
;
2017-10-09 deposited with the CCDC.
2018-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.0370(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6864(4)
_cell_length_b                   15.1284(5)
_cell_length_c                   29.6362(7)
_cell_measurement_reflns_used    40875
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.00
_cell_volume                     6502.9(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_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  0.0427
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            50417
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.470
_diffrn_reflns_theta_min         3.011
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.190
_exptl_absorpt_correction_T_max  0.634
_exptl_absorpt_correction_T_min  0.551
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_description       block
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.277
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.208
_refine_diff_density_max         2.524
_refine_diff_density_min         -1.846
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         14741
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0916P)^2^+15.1943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1663
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11879
_reflns_number_total             14741
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc01142g2.cif
_cod_data_source_block           a_sq
_cod_depositor_comments          'Adding full bibliography for 1549375.cif.'
_cod_database_code               1549375
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N6A-C54 = N6B-C49
 1.45 with sigma of 0.02
 N5A-C41 = N5B-C41 = N6A-C48 = N6B-C48
 1.25 with sigma of 0.02
 S2B-C54 = S2A-C49 = S1A-C42 = S1B-C47
 1.72 with sigma of 0.02
 N5A-C41 \\sim N5B-C41
 with sigma of 0.02
 S1B-C41 \\sim S1A-C41
 with sigma of 0.02
 S2B-C48 \\sim S2A-C48
 with sigma of 0.02
 N6B-C48 \\sim N6A-C48
 with sigma of 0.02
 S2B-C54 \\sim S2A-C49
 with sigma of 0.02
3. Rigid bond restraints
 S1A, S1B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C48 \\sim N6B \\sim C49 \\sim C54 \\sim S2B: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C48 \\sim N6A \\sim C54 \\sim C49 \\sim S2A: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C48 \\sim N6A \\sim C54 \\sim C49 \\sim S2A: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
N5B \\sim C41 \\sim S1B \\sim C47 \\sim C42: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
S1A \\sim S1B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(N5A) = Uanis(N5B)
Uanis(N6A) = Uanis(N6B)
Uanis(Cl1A) = Uanis(Cl1B)
5. Others
 Sof(S1B)=Sof(N5B)=1-FVAR(1)
 Sof(S1A)=Sof(N5A)=FVAR(1)
 Sof(N6B)=Sof(S2B)=1-FVAR(2)
 Sof(S2A)=Sof(N6A)=FVAR(2)
 Sof(Cl1B)=1-FVAR(3)
 Sof(Cl1A)=FVAR(3)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C14(H14), C20(H20), C29(H29), C37(H37), C40(H40), C17(H17), C18(H18),
 C19(H19), C8(H8), C31(H31), C11(H11), C5(H5), C34(H34), C23(H23), C13(H13),
 C28(H28), C12(H12), C3(H3), C32(H32), C4(H4), C9(H9), C39(H39), C26(H26),
 C24(H24), C27(H27), C51(H51), C44(H44), C50(H50), C43(H43), C52(H52), C45(H45),
  C46(H46)
;
_shelx_res_checksum              81107
_shelx_fab_checksum              30198
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'