Synthesis, characterisation and biological activity of new cyclometallated platinum(IV) iodido complexes
Bauer, Emma; Domingo, Xavier; Balcells, Cristina; Polat, Ibrahim; Crespo, Margarita; Quirante, Josefina; Badia, Josefa; Baldomà, Laura; Font-Bardia, Merce; Cascante, Marta; Dalton Trans.  (2017) –; doi:10.1039/C7DT03448B

data_7044373
_publ_section_title
;
 Synthesis, characterisation and biological activity of new
 cyclometallated platinum(IV) iodido complexes
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT03448B
_journal_year                    2017
_chemical_formula_moiety         'C13 H19 Cl I2 N2 Pt'
_chemical_formula_sum            'C13 H19 Cl I2 N2 Pt'
_chemical_formula_weight         687.64
_chemical_name_systematic
;
 ?
;
_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-2012
_audit_update_record
;
2017-09-27 deposited with the CCDC.
2017-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                80.425(2)
_cell_angle_beta                 76.333(2)
_cell_angle_gamma                86.586(2)
_cell_formula_units_Z            4
_cell_length_a                   8.5459(4)
_cell_length_b                   14.1617(7)
_cell_length_c                   14.8385(7)
_cell_measurement_reflns_used    9406
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.59
_cell_measurement_theta_min      2.54
_cell_volume                     1720.28(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'D8 venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            77498
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.588
_diffrn_reflns_theta_min         2.453
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    11.891
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.655
_exptl_crystal_description       prism
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.700
_refine_diff_density_min         -1.666
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         10509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0170
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0126P)^2^+1.0141P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0345
_refine_ls_wR_factor_ref         0.0353
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9719
_reflns_number_total             10509
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03448b2.cif
_cod_data_source_block           mo_IAJUB214_0m_a
_cod_database_code               7044373
_shelxl_version_number           2012-9
_shelx_res_checksum              56301