Novel redox responsive chiral cyclometalated platinum(ii) complexes with pinene functionalized C^N^N ligands
Zhang, Xiao-Peng; Liu, Fu-Qiang; Lai, Jian-Cheng; Li, Cheng-Hui; Li, Ai-Min; You, Xiao-Zeng; New J. Chem. 40 (2016) 2628–; doi:10.1039/C5NJ02932E

data_7055303
_publ_section_title
;
 Novel redox responsive chiral cyclometalated platinum(ii) complexes with
 pinene functionalized C^N^N ligands
;
_journal_issue                   3
_journal_name_full               'New J. Chem.'
_journal_page_first              2628
_journal_paper_doi               10.1039/C5NJ02932E
_journal_volume                  40
_journal_year                    2016
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C47 H36 N2 Pt'
_chemical_formula_sum            'C47 H36 N2 Pt'
_chemical_formula_weight         823.87
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/8
_audit_update_record
;
2015-12-31 deposited with the CCDC.
2016-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7779(6)
_cell_length_b                   14.8743(6)
_cell_length_c                   16.8574(7)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.673
_cell_measurement_theta_min      2.2875
_cell_volume                     3705.4(3)
_computing_cell_refinement       SMART
_computing_data_collection       SMART,(Bruker,2000)
_computing_data_reduction        SAINT(Bruker,2000)
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/8 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/8 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25151
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.555
_diffrn_reflns_theta_min         1.826
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.822
_exptl_absorpt_correction_T_max  0.5153
_exptl_absorpt_correction_T_min  0.3743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS;Bruker,2000
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details
;
 Flack x determined using 3147 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.022(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         8540
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0406P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0682
_reflns_Friedel_coverage         0.803
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                7751
_reflns_number_total             8540
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj02932e1.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7055302--7055303.cif.'
_cod_database_code               7055303
_shelx_shelxl_version_number     2014/8
_shelx_estimated_absorpt_t_min   0.374
_shelx_estimated_absorpt_t_max   0.515
_shelx_res_checksum              938