1D-helical platinum(ii) complexes bearing metal-induced chirality, aggregation-induced red phosphorescence, and circularly polarized luminescence.
Song, Jintong; Wang, Man; Xu, Xuemei; Qu, Lang; Zhou, Xiangge; Xiang, Haifeng; Dalton transactions (Cambridge, England : 2003) 48 (2019) 4420–4428; doi:10.1039/c8dt03615b

data_7049207
_publ_section_title
;
 1D-helical platinum(ii) complexes bearing metal-induced chirality,
 aggregation-induced red phosphorescence, and circularly polarized
 luminescence.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4420
_journal_page_last               4428
_journal_paper_doi               10.1039/c8dt03615b
_journal_volume                  48
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C60 H38 N4 O2 Pt2, 2(C2 H6 O)'
_chemical_formula_sum            'C64 H50 N4 O4 Pt2'
_chemical_formula_weight         1329.26
_space_group_crystal_system      tetragonal
_space_group_IT_number           95
_space_group_name_Hall           'P 4cw 2c'
_space_group_name_H-M_alt        'P 43 2 2'
_symmetry_space_group_name_Hall  'P 4cw 2c'
_symmetry_space_group_name_H-M   'P 43 2 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-12-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-12-25 deposited with the CCDC.    2019-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3937(3)
_cell_length_b                   11.3937(3)
_cell_length_c                   41.0779(14)
_cell_measurement_reflns_used    4148
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0780
_cell_measurement_theta_min      3.4820
_cell_volume                     5332.6(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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
  1 omega  -44.00   53.00   0.2000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -20.3095   38.0000  -60.0000 485

  2 omega   14.00   40.00   0.2000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -20.3095   57.0000  -30.0000 130

  3 omega   28.00   65.00   0.2000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       22.0282  -99.0000  120.0000 185
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0432188000
_diffrn_orient_matrix_UB_12      0.0449487000
_diffrn_orient_matrix_UB_13      -0.0009022000
_diffrn_orient_matrix_UB_21      -0.0448906000
_diffrn_orient_matrix_UB_22      -0.0429700000
_diffrn_orient_matrix_UB_23      0.0003541000
_diffrn_orient_matrix_UB_31      -0.0013956000
_diffrn_orient_matrix_UB_32      0.0031087000
_diffrn_orient_matrix_UB_33      0.0172171000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            14365
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.934
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.294
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48695
_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 red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.898
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details
;
 Flack x determined using 1801 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.044(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5397
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0349
_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^)+(0.0407P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0862
_reflns_Friedel_coverage         0.671
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                5020
_reflns_number_total             5397
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03615b2.cif
_cod_data_source_block           180327_s2_xxm
_cod_depositor_comments
'Adding full bibliography for 7049205--7049208.cif.'
_cod_database_code               7049207
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         c12h12n2o3pt1
_shelx_estimated_absorpt_t_max   0.504
_shelx_estimated_absorpt_t_min   0.226
_reflns_odcompleteness_completeness 99.42
_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
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3.a Riding coordinates:
 O2(H2A)
3.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C14(H14), C15(H15), C16(H16),
 C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C27(H27), C28(H28),
  C29(H29), C30(H30)
3.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C)
;
_olex2_submission_special_instructions 'No special instructions were received'