Cyclometallated iridium complexes inducing paraptotic cell death like natural products: synthesis, structure and mechanistic aspects.
Tripathy, Suman Kumar; De, Umasankar; Dehury, Niranjan; Laha, Paltan; Panda, Manas Kumar; Kim, Hyung Sik; Patra, Srikanta; Dalton transactions (Cambridge, England : 2003) 45 (2016) 15122–15136; doi:10.1039/c6dt00929h

data_7040351
_publ_section_title
;
 Cyclometallated iridium complexes inducing paraptotic cell death like
 natural products: synthesis, structure and mechanistic aspects.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15122
_journal_page_last               15136
_journal_paper_doi               10.1039/c6dt00929h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C41 H41 Cl F6 Ir N6 O2 P'
_chemical_formula_weight         1022.42
_chemical_name_systematic        PHPYIrCP1
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-07-27 deposited with the CCDC.
2016-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                95.984(2)
_cell_angle_beta                 92.269(2)
_cell_angle_gamma                92.255(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7494(7)
_cell_length_b                   12.8229(9)
_cell_length_c                   18.0175(14)
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    77(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.33
_cell_volume                     2006.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      77(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.1109
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15225
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.437
_diffrn_reflns_theta_min         2.058
_exptl_absorpt_coefficient_mu    3.506
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.195
_refine_diff_density_min         -2.243
_refine_diff_density_rms         0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         8693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0690
_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^)+28.2154P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1423
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6754
_reflns_number_total             8693
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt00929h2.cif
_cod_data_source_block           mo_PHPYIrCP1_LN_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'__computing_cell_refinement' tag replaced with
'_computing_cell_refinement' tag.

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

 Adding full bibliography for 7040351--7040352.cif.

 Adding full bibliography for 7040351--7040352.cif.
;
_cod_database_code               7040351
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              74490