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_7049205
_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, 0.5(C2 H12 O4)'
_chemical_formula_sum            'C61 H44 N4 O4 Pt2'
_chemical_formula_weight         1287.18
_space_group_crystal_system      tetragonal
_space_group_IT_number           91
_space_group_name_Hall           'P 4w 2c'
_space_group_name_H-M_alt        'P 41 2 2'
_symmetry_space_group_name_Hall  'P 4w 2c'
_symmetry_space_group_name_H-M   'P 41 2 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-12-14
_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                   11.3862(3)
_cell_length_b                   11.3862(3)
_cell_length_c                   41.1226(14)
_cell_measurement_reflns_used    3405
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3650
_cell_measurement_theta_min      3.7120
_cell_volume                     5331.4(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      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
  1 omega  -85.00    1.00   0.2000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.2804  -57.0000 -120.0000 430

  2 omega   40.00   72.00   0.2000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       17.9992 -128.0000  132.0000 160
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0115755000
_diffrn_orient_matrix_UB_12      -0.0611703000
_diffrn_orient_matrix_UB_13      0.0003862000
_diffrn_orient_matrix_UB_21      -0.0605886000
_diffrn_orient_matrix_UB_22      0.0113249000
_diffrn_orient_matrix_UB_23      -0.0024724000
_diffrn_orient_matrix_UB_31      0.0085664000
_diffrn_orient_matrix_UB_32      -0.0030143000
_diffrn_orient_matrix_UB_33      -0.0170731000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            11801
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.934
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.292
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42928
_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    1.604
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.060
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details
;
 Flack x determined using 1700 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5222
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0603P)^2^+7.3776P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1201
_reflns_Friedel_coverage         0.636
_reflns_Friedel_fraction_full    0.935
_reflns_Friedel_fraction_max     0.915
_reflns_number_gt                4830
_reflns_number_total             5222
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03615b2.cif
_cod_data_source_block           180305_s2_sjt
_cod_depositor_comments
'Adding full bibliography for 7049205--7049208.cif.'
_cod_database_code               7049205
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         c12h12n2o3pt1
_shelx_estimated_absorpt_t_max   0.351
_shelx_estimated_absorpt_t_min   0.259
_reflns_odcompleteness_completeness 98.35
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O2-H2A
 0.85 with sigma of 0.01
 O2-H2B
 0.85 with sigma of 0.01
 H2A-H2B
 1.35 with sigma of 0.01
3. Others
 Fixed Sof: O2(0.5) H2A(0.5) H2B(0.5) O3(0.5) H3A(0.5) C31(0.5) H31A(0.5)
 H31B(0.5) H31C(0.5)
4.a Riding coordinates:
 O2(H2A,H2B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C25(H25), C26(H26), C27(H27),
  C28(H28), C30(H30)
4.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C)
4.d Idealised tetrahedral OH refined as rotating group:
 O3(H3A)
;
_olex2_submission_special_instructions 'No special instructions were received'