Electronic effects on reactivity and anticancer activity by half-sandwich N,N-chelated iridium(iii) complexes
Guo, Lihua; Zhang, Hairong; Tian, Meng; Tian, Zhenzhen; Xu, Yanjian; Yang, Yuliang; Peng, Hongwei; Liu, Peng; Liu, Zhe; New Journal of Chemistry 42 (2018) 16183–; doi:10.1039/C8NJ03360A

data_7057717
_publ_section_title
;
 Electronic effects on reactivity and anticancer activity by half-sandwich
 N,N-chelated iridium(iii) complexes
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16183
_journal_paper_doi               10.1039/C8NJ03360A
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C31.5 H29 Cl3 F6 Ir N2 O0.5 P'
_chemical_formula_weight         887.09
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-04-14 deposited with the CCDC.
2018-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                93.0900(10)
_cell_angle_beta                 109.773(2)
_cell_angle_gamma                90.7840(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9410(8)
_cell_length_b                   11.1991(9)
_cell_length_c                   14.9659(11)
_cell_measurement_reflns_used    4848
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.537
_cell_measurement_theta_min      2.734
_cell_volume                     1722.1(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8782
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    4.214
_exptl_absorpt_correction_T_max  0.5175
_exptl_absorpt_correction_T_min  0.2420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.240
_refine_diff_density_min         -1.329
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         5992
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0727P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                5096
_reflns_number_total             5992
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8nj03360a2.cif
_cod_data_source_block           180304d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7057716--7057718.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C31.50 H29 Cl3 F6 Ir N2 O0.50 P'
_cod_database_code               7057717