Higher fluorescence in platinum(iv) orthometallated complexes of perylene imine compared with their platinum(ii) or palladium(ii) analogues.
Expósito, J Emilio; Álvarez-Paíno, Marta; Aullón, Gabriel; Miguel, Jesús A; Espinet, Pablo; Dalton transactions (Cambridge, England : 2003) 44 (2015) 16164–16176; doi:10.1039/c5dt02572a

data_7036088
_publ_section_title
;
 Higher fluorescence in platinum(iv) orthometallated complexes of perylene
 imine compared with their platinum(ii) or palladium(ii) analogues.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16164
_journal_page_last               16176
_journal_paper_doi               10.1039/c5dt02572a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C49 H41 I N P Pt, C3 H6 O'
_chemical_formula_sum            'C52 H47 I N O P Pt'
_chemical_formula_weight         1054.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2015-07-01
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Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
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_audit_update_record
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2015-07-01 deposited with the CCDC.
2015-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.196(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4454(5)
_cell_length_b                   10.8317(2)
_cell_length_c                   24.4189(6)
_cell_measurement_reflns_used    13843
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.7426
_cell_measurement_theta_min      2.8789
_cell_volume                     4357.7(2)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.51 (release 27-10-2009 CrysAlis171 .NET)
(compiled Oct 27 2009,12:04:35)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.51 (release 27-10-2009 CrysAlis171 .NET)
(compiled Oct 27 2009,12:04:35)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.51 (release 27-10-2009 CrysAlis171 .NET)
(compiled Oct 27 2009,12:04:35)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.4757
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details
;
  1 omega    2.00   69.00   1.0000   52.8900
omega____ theta____ kappa____ phi______ frames
    -       10.3773   37.0000  -30.0000 67

  2 omega  -12.00   83.00   1.0000   52.8900
omega____ theta____ kappa____ phi______ frames
    -       10.3773   77.0000   30.0000 95

  3 omega   23.00   48.00   1.0000   52.8900
omega____ theta____ kappa____ phi______ frames
    -       10.3773 -162.0000  177.0000 25

  4 omega   -6.00   62.00   1.0000   52.8900
omega____ theta____ kappa____ phi______ frames
    -       10.3773 -116.0000  -55.0000 68
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0056024824
_diffrn_orient_matrix_UB_12      0.0095252606
_diffrn_orient_matrix_UB_13      0.0298257438
_diffrn_orient_matrix_UB_21      -0.0426169620
_diffrn_orient_matrix_UB_22      -0.0026038043
_diffrn_orient_matrix_UB_23      -0.0060040982
_diffrn_orient_matrix_UB_31      0.0025440192
_diffrn_orient_matrix_UB_32      -0.0647730054
_diffrn_orient_matrix_UB_33      0.0046392794
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            25991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.999
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.004
_exptl_absorpt_correction_T_max  0.767
_exptl_absorpt_correction_T_min  0.518
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.51 (release 27-10-2009 CrysAlis171 .NET)
(compiled Oct 27 2009,12:04:35)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.2059
_exptl_crystal_size_mid          0.1599
_exptl_crystal_size_min          0.071
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         8700
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0324
_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^)+(0.0327P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0654
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6445
_reflns_number_total             8700
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02572a2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 7036086--7036088.cif.'
_cod_database_code               7036088
_chemical_oxdiff_formula         'C49 H41 I N P Pt'
_reflns_odcompleteness_completeness 99.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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
2.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C8(H8), C9(H9), C14(H14), C15(H15), C16(H16), C18(H18),
 C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26), C27(H27), C42(H42),
  C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C49(H49), C50(H50),
 C51(H51), C52(H52), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58)
2.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C29(H29A,H29B,H29C), C91(H91A,H91B,
 H91C), C92(H92A,H92B,H92C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'