Fluorescent perylenylpyridine complexes: an experimental and theoretical study.
Expósito, J Emilio; Aullón, Gabriel; Bardají, Manuel; Miguel, Jesús A; Espinet, Pablo; Dalton transactions (Cambridge, England : 2003) 49 (2020) 13326–13338; doi:10.1039/d0dt02494e

data_7705300
_publ_section_title
;
 Fluorescent perylenylpyridine complexes: an experimental and theoretical
 study.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13326
_journal_page_last               13338
_journal_paper_doi               10.1039/d0dt02494e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C32 H26 I N O2 Pt'
_chemical_formula_sum            'C32 H26 I N O2 Pt'
_chemical_formula_weight         778.53
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-08
_audit_creation_method
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Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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_audit_update_record
;
2020-07-10 deposited with the CCDC.	2020-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                80.964(3)
_cell_angle_beta                 84.500(4)
_cell_angle_gamma                81.117(4)
_cell_formula_units_Z            2
_cell_length_a                   7.7315(5)
_cell_length_b                   12.3683(5)
_cell_length_c                   13.9478(4)
_cell_measurement_reflns_used    4809
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.3090
_cell_measurement_theta_min      2.6590
_cell_volume                     1297.91(11)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_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
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.827
_diffrn_measurement_details
;
  1 omega  -38.00   60.00   1.0000    2.6900
omega____ theta____ kappa____ phi______ frames
    -       -9.9495   57.0000  150.0000 98

  2 omega  -78.00   11.00   1.0000    2.6900
omega____ theta____ kappa____ phi______ frames
    -       -9.9495  -57.0000    0.0000 89

  3 omega  -10.00   78.00   1.0000    2.6900
omega____ theta____ kappa____ phi______ frames
    -       11.9027   77.0000  -90.0000 88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0672584000
_diffrn_orient_matrix_UB_12      -0.0436515000
_diffrn_orient_matrix_UB_13      -0.0097312000
_diffrn_orient_matrix_UB_21      -0.0511452000
_diffrn_orient_matrix_UB_22      -0.0389465000
_diffrn_orient_matrix_UB_23      0.0269430000
_diffrn_orient_matrix_UB_31      -0.0391051000
_diffrn_orient_matrix_UB_32      -0.0043405000
_diffrn_orient_matrix_UB_33      -0.0429563000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.827
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10089
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.827
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.626
_diffrn_reflns_theta_min         2.077
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.626
_exptl_absorpt_correction_T_max  0.756
_exptl_absorpt_correction_T_min  0.434
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.992
_exptl_crystal_description       prism
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.3042
_exptl_crystal_size_mid          0.2468
_exptl_crystal_size_min          0.0645
_refine_diff_density_max         0.583
_refine_diff_density_min         -1.220
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         6049
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0257P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0751
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5087
_reflns_number_total             6049
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02494e2.cif
_cod_data_source_block           10
_cod_depositor_comments
'Adding full bibliography for 7705296--7705301.cif.'
_cod_original_cell_volume        1297.91(10)
_cod_database_code               7705300
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C32 H26 I N O2 Pt'
_chemical_oxdiff_usercomment     'RED DICLORME/ETER'
_reflns_odcompleteness_completeness 99.92
_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
2.a 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), C22(H22), C24(H24), C25(H25), C29(H29)
2.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C31(H31A,H31B,H31C), C45(H45A,H45B,
 H45C)
;
_shelx_res_checksum              63185
_olex2_submission_special_instructions 'No special instructions were received'