A visible-light photoactivatable di-nuclear PtIV triazolato azido complex
Yao, Kezi; Bertran, Arnau; Howarth, Alison; Goicoechea, Jose M.; Hare, Samuel M.; Rees, Nicholas H.; Foroozandeh, Mohammadali; Bowen, Alice M.; Farrer, Nicola J.; Chemical Communications  (2019) –; doi:10.1039/C9CC05310G

data_7124107
_publ_section_title
;
 A visible-light photoactivatable di-nuclear PtIV triazolato azido complex
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC05310G
_journal_year                    2019
_chemical_formula_moiety         'C36 H35 N16 O4 Pt2, 3(C2 H3 N)'
_chemical_formula_sum            'C42 H41 N19 O4 Pt2'
_chemical_formula_weight         1266.12
_chemical_name_systematic
;
 [{trans-Pt(N3)(OH)2(Py)2}2(N3C16H8)
;
_chemical_properties_physical    Light-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2018-12-14 deposited with the CCDC.    2019-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.3440(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.23900(10)
_cell_length_b                   16.72960(10)
_cell_length_c                   20.55360(10)
_cell_measurement_reflns_used    22091
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.0250
_cell_measurement_theta_min      3.9490
_cell_volume                     4552.19(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SUPERFLIP (Palatinus and Chapius, 2007)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4102
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37582
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.136
_diffrn_reflns_theta_min         4.259
_exptl_absorpt_coefficient_mu    11.872
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_description       block
_exptl_crystal_F_000             2456
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeCN'
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.085
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.109
_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     622
_refine_ls_number_reflns         9459
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0356P)^2^+2.8073P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0626
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9017
_reflns_number_total             9459
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc05310g2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        4552.20(5)
_cod_database_code               7124107
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.450
_shelx_estimated_absorpt_t_max   0.648
_shelx_res_checksum              76280