Syntheses, crystal structures, chirality and aggregation-induced phosphorescence of stacked binuclear platinum(ii) complexes with bridging Salen ligands
Qu, Lang; Li, Chunbo; Shen, Guangyu; Gou, Fei; Song, Jintong; Wang, Man; Xu, Xuemei; Zhou, Xiangge; Xiang, Haifeng; Materials Chemistry Frontiers 3 (2019) 1199–; doi:10.1039/C9QM00105K

data_1554639
_publ_section_title
;
 Syntheses, crystal structures, chirality and aggregation-induced
 phosphorescence of stacked binuclear platinum(ii) complexes with bridging
 Salen ligands
;
_journal_issue                   6
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              1199
_journal_paper_doi               10.1039/C9QM00105K
_journal_volume                  3
_journal_year                    2019
_chemical_formula_moiety         'C50 H34 N4 O2 Pt2, C H Cl3'
_chemical_formula_sum            'C51 H35 Cl3 N4 O2 Pt2'
_chemical_formula_weight         1232.36
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-07-20
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-12-07 deposited with the CCDC.	2019-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7354(4)
_cell_length_b                   20.1891(8)
_cell_length_c                   21.7815(6)
_cell_measurement_reflns_used    3890
_cell_measurement_temperature    143.00(10)
_cell_measurement_theta_max      27.1950
_cell_measurement_theta_min      3.3380
_cell_volume                     4720.9(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      143.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -15.00   12.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -99.0000 -180.0000 27

  2 omega  -79.00  -11.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -57.0000   30.0000 68

  3 omega  -36.00   10.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -77.0000  -60.0000 46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0306827000
_diffrn_orient_matrix_UB_12      -0.0283197000
_diffrn_orient_matrix_UB_13      -0.0118830000
_diffrn_orient_matrix_UB_21      0.0038440000
_diffrn_orient_matrix_UB_22      0.0135060000
_diffrn_orient_matrix_UB_23      -0.0300042000
_diffrn_orient_matrix_UB_31      0.0584073000
_diffrn_orient_matrix_UB_32      -0.0158030000
_diffrn_orient_matrix_UB_33      -0.0043115000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14132
_diffrn_reflns_point_group_measured_fraction_full 0.894
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.923
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.133
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.272
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details
;
 Flack x determined using 2360 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.554(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0633P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1263
_reflns_Friedel_coverage         0.599
_reflns_Friedel_fraction_full    0.765
_reflns_Friedel_fraction_max     0.746
_reflns_number_gt                7165
_reflns_number_total             8560
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qm00105k2.cif
_cod_data_source_block           160719_s5_gf
_cod_database_code               1554639
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         c12h12n2o3pt2
_shelx_estimated_absorpt_t_max   0.261
_shelx_estimated_absorpt_t_min   0.193
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C31) = Uanis(C32) = Uanis(C33) = Uanis(C34) = Uanis(C35) = Uanis(C36) =
Uanis(C37) = Uanis(C38) = Uanis(C13) = Uanis(C14) = Uanis(C15) = Uanis(C16) =
Uanis(C17) = Uanis(C18) = Uanis(C19) = Uanis(C20)
3.a Ternary CH refined with riding coordinates:
 C51(H51)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C24(H24), C25(H25),
  C26(H26), C27(H27), C29(H29), C32(H32), C33(H33), C34(H34), C35(H35),
 C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C46(H46), C47(H47),
  C48(H48), C49(H49)
;
_shelx_res_checksum              83009
_shelx_hkl_checksum              49427
_olex2_submission_special_instructions 'No special instructions were received'