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_7055302
_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         'C49 H39 N3 Pt'
_chemical_formula_sum            'C49 H39 N3 Pt'
_chemical_formula_weight         864.92
_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                   11.2437(5)
_cell_length_b                   15.0330(8)
_cell_length_c                   23.3412(11)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.474
_cell_measurement_theta_min      2.262
_cell_volume                     3945.3(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 0.998
_diffrn_measured_fraction_theta_max 0.996
_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  0.0260
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            26915
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_min         1.611
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.594
_exptl_absorpt_correction_T_max  0.5334
_exptl_absorpt_correction_T_min  0.4221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS;Bruker,2000
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details
;
 Flack x determined using 3542 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         9034
_refine_ls_number_restraints     335
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0252
_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^)+(0.0300P)^2^+0.1960P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0635
_reflns_Friedel_coverage         0.795
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                8436
_reflns_number_total             9034
_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               7055302
_shelx_shelxl_version_number     2014/8
_shelx_estimated_absorpt_t_min   0.422
_shelx_estimated_absorpt_t_max   0.533
_shelx_res_checksum              71298