Photoswitchable and pH responsive organoplatinum(ii) complexes with azopyridine ligands
Moustafa, Mohamed E.; McCready, Matthew S.; Boyle, Paul D.; Puddephatt, Richard J.; Dalton Trans.  (2017) –; doi:10.1039/C7DT01290J

data_7043352
_publ_section_title
;
 Photoswitchable and pH responsive organoplatinum(ii) complexes with
 azopyridine ligands
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01290J
_journal_year                    2017
_chemical_formula_sum            'C21 H17 Cl F6 N5 P Pt'
_chemical_formula_weight         714.91
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc1lfnpc
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-04-07 deposited with the CCDC.
2017-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                94.066(12)
_cell_angle_beta                 92.349(10)
_cell_angle_gamma                103.502(8)
_cell_formula_units_Z            2
_cell_length_a                   6.4893(19)
_cell_length_b                   11.238(4)
_cell_length_c                   16.296(5)
_cell_measurement_reflns_used    9828
_cell_measurement_temperature    110
_cell_measurement_theta_max      31.85
_cell_measurement_theta_min      2.51
_cell_volume                     1150.6(6)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  SHELXL-2014
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      110
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            61805
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.021
_diffrn_reflns_theta_min         3.004
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    6.353
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.5577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.063
_exptl_crystal_description       plate
_exptl_crystal_F_000             684
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.035
_refine_diff_density_max         2.519
_refine_diff_density_min         -2.146
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         9692
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0317P)^2^+1.4408P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0707
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7719
_reflns_number_total             9692
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01290j2.cif
_cod_data_source_block           3
_cod_database_code               7043352
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.318
_shelx_estimated_absorpt_t_max   0.808
_shelx_res_checksum              44663