Tuning the Excimer Emission of Amphiphilic Platinum(II) Complexes Mediated by Phospholipid Vesicles.
Shafikov, Marsel Z.; Suleymanova, Alfiya F.; Kozhevnikov, Dmitry N.; König, Burkhard; Inorganic chemistry 56 (2017) 4885–4897; doi:10.1021/acs.inorgchem.6b03100

data_4345645
_publ_section_title
;
 Tuning the Excimer Emission of Amphiphilic Platinum(II) Complexes
 Mediated by Phospholipid Vesicles.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4885
_journal_page_last               4897
_journal_paper_doi               10.1021/acs.inorgchem.6b03100
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C35 H45 N O3 Pt S'
_chemical_formula_sum            'C35 H45 N O3 Pt S'
_chemical_formula_weight         754.90
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2016-08-15
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90.5990(15)
_cell_angle_beta                 94.8494(14)
_cell_angle_gamma                107.4671(17)
_cell_formula_units_Z            2
_cell_length_a                   6.98029(13)
_cell_length_b                   7.68540(15)
_cell_length_c                   32.2691(5)
_cell_measurement_reflns_used    15212
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      27.4460
_cell_measurement_theta_min      3.5570
_cell_volume                     1644.22(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
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  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_detector_area_resol_mean 7.9851
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.9050
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            37224
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         29.05
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    4.363
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52796
_exptl_absorpt_correction_type   multi-scan
_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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.5247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             757.3364
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.6716
_refine_diff_density_min         -1.0084
_refine_diff_density_rms         0.1768
_refine_ls_d_res_high            0.7318
_refine_ls_d_res_low             6.7624
_refine_ls_goodness_of_fit_ref   1.1136
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    64
_refine_ls_number_parameters     388
_refine_ls_number_reflns         7981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1136
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.1036
_refine_ls_shift/su_mean         0.0068
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0317P)^2^+0.5759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0877
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              10
_reflns_limit_k_min              -10
_reflns_limit_l_max              42
_reflns_limit_l_min              0
_reflns_number_gt                6725
_reflns_number_total             7981
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ic6b03100_si_003.cif
_cod_data_source_block           n022
_cod_depositor_comments          'Adding full bibliography for 4345645.cif.'
_cod_original_cell_volume        1644.21(5)
_cod_database_code               4345645
_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:
 C26(H26a,H26b), C27(H27a,H27b), C24(H24a,H24b), C25(H25a,H25b), C23(H23a,
 H23b), C28(H28a,H28b), C31(H31a,H31b), C29(H29a,H29b), C30(H30a,H30b),
 C32(H32a,H32b), C33(H33a,H33b), C1(H1a,H1b)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C37(H37), C20(H20), C18(H18), C21(H21), C10(H10), C13(H13), C14(H14)
2.c Idealised Me refined as rotating group:
 C40(H40a,H40b,H40c), C41(H41a,H41b,H41c), C34(H34a,H34b,H34c)
;
_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_submission_special_instructions 'No special instructions were received'