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_1554637
_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_absolute_configuration ad
_chemical_formula_moiety         'C42 H36 N4 O2 Pt2, C H2 Cl2'
_chemical_formula_sum            'C43 H38 Cl2 N4 O2 Pt2'
_chemical_formula_weight         1103.85
_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             2016-09-22
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_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                   11.0565(5)
_cell_length_b                   16.7748(6)
_cell_length_c                   20.3659(9)
_cell_measurement_reflns_used    4758
_cell_measurement_temperature    294.0(2)
_cell_measurement_theta_max      26.9960
_cell_measurement_theta_min      3.7230
_cell_volume                     3777.3(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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
  1 omega  -25.00  108.00   1.0000    7.9100
omega____ theta____ kappa____ phi______ frames
    -       26.3202   38.0000  150.0000 133

  2 omega  -20.00   57.00   1.0000    7.9100
omega____ theta____ kappa____ phi______ frames
    -       26.3202  -99.0000  -90.0000 77

  3 omega  -18.00    8.00   1.0000    7.9100
omega____ theta____ kappa____ phi______ frames
    -      -27.3358  -99.0000  120.0000 26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0094812000
_diffrn_orient_matrix_UB_12      -0.0096404000
_diffrn_orient_matrix_UB_13      -0.0335083000
_diffrn_orient_matrix_UB_21      -0.0172098000
_diffrn_orient_matrix_UB_22      -0.0391877000
_diffrn_orient_matrix_UB_23      0.0091125000
_diffrn_orient_matrix_UB_31      -0.0610928000
_diffrn_orient_matrix_UB_32      0.0125744000
_diffrn_orient_matrix_UB_33      0.0026627000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11004
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        24.401
_diffrn_reflns_theta_max         24.401
_diffrn_reflns_theta_min         3.522
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.584
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42018
_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_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.941
_exptl_crystal_description       block
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         2.532
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details
;
 Flack x determined using 2101 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.024(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         5923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0324P)^2^+1.0397P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0840
_reflns_Friedel_coverage         0.703
_reflns_Friedel_fraction_full    0.898
_reflns_Friedel_fraction_max     0.898
_reflns_number_gt                5512
_reflns_number_total             5923
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qm00105k2.cif
_cod_data_source_block           zxg-s-cy-mo
_cod_database_code               1554637
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00J(H00J), C00N(H00N)
2.b Secondary CH2 refined with riding coordinates:
 C00S(H00A,H00B), C00X(H00C,H00F), C010(H01A,H01B), C015(H01C,H01D), C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00E(H00E), C00K(H00K), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00U(H00U), C00V(H00V), C00W(H00W), C00Y(H00Y), C00Z(H00Z), C011(H011),
 C012(H012), C013(H013), C014(H014), C016(H016), C017(H017), C018(H018),
 C019(H019), C01A(H01E), C01B(H01F), C01C(H01G), C01D(H01H), C01E(H01I),
 C01F(H01J), C01G(H01K)
;
_shelx_res_checksum              85741
_shelx_hkl_checksum              67909
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2016-09-20
_olex2_submission_special_instructions 'No special instructions were received'