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_7057718
_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 H31 Cl F6 Ir N4 P'
_chemical_formula_weight         832.22
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-14 deposited with the CCDC.
2018-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                104.382(2)
_cell_angle_beta                 104.100(2)
_cell_angle_gamma                105.659(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1500(9)
_cell_length_b                   13.1501(11)
_cell_length_c                   14.9502(12)
_cell_measurement_reflns_used    3583
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.615
_cell_measurement_theta_min      2.619
_cell_volume                     1754.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8706
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.017
_diffrn_reflns_theta_max         25.017
_diffrn_reflns_theta_min         2.619
_exptl_absorpt_coefficient_mu    3.983
_exptl_absorpt_correction_T_max  0.4610
_exptl_absorpt_correction_T_min  0.3812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            organge
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.230
_refine_diff_density_max         1.068
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.696
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         6072
_refine_ls_number_restraints     147
_refine_ls_restrained_S_all      0.718
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0390
_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^)+(0.1190P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1195
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4667
_reflns_number_total             6072
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj03360a2.cif
_cod_data_source_block           180405j_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

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

 Adding full bibliography for 7057716--7057718.cif.
;
_cod_database_code               7057718
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.381
_shelx_estimated_absorpt_t_max   0.461
_shelx_res_checksum              85985
_shelx_fab_checksum              78438