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_1554638
_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         'C42 H28 Cl2 N4 O2 Pt2'
_chemical_formula_sum            'C42 H28 Cl2 N4 O2 Pt2'
_chemical_formula_weight         1081.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-06-23
_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                 100.777(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6783(5)
_cell_length_b                   18.7346(11)
_cell_length_c                   19.5011(10)
_cell_measurement_reflns_used    6137
_cell_measurement_temperature    143.00(10)
_cell_measurement_theta_max      29.1790
_cell_measurement_theta_min      3.3560
_cell_volume                     3473.6(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega    7.00   69.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       16.6856   57.0000   60.0000 62

  2 omega  -10.00   77.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       16.6856   77.0000  -60.0000 87

  3 omega  -19.00   18.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -99.0000 -180.0000 37

  4 omega  -83.00  -57.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -38.0000 -150.0000 26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0275690000
_diffrn_orient_matrix_UB_12      0.0273937000
_diffrn_orient_matrix_UB_13      -0.0238674000
_diffrn_orient_matrix_UB_21      -0.0528020000
_diffrn_orient_matrix_UB_22      -0.0237195000
_diffrn_orient_matrix_UB_23      -0.0167033000
_diffrn_orient_matrix_UB_31      -0.0447859000
_diffrn_orient_matrix_UB_32      0.0111520000
_diffrn_orient_matrix_UB_33      0.0228380000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15355
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.042
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    8.245
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25790
_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    2.069
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.030
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7085
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0216P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0640
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5734
_reflns_number_total             7085
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qm00105k2.cif
_cod_data_source_block           160623_s1_gf
_cod_database_code               1554638
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         c12h12n2o3cl1pt1
_shelx_estimated_absorpt_t_max   0.191
_shelx_estimated_absorpt_t_min   0.137
_reflns_odcompleteness_completeness 99.77
_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.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34),
 C35(H35), C38(H38), C39(H39), C40(H40), C41(H41)
;
_shelx_res_checksum              87576
_shelx_hkl_checksum              43464
_olex2_submission_special_instructions 'No special instructions were received'