Shortwave infrared luminescent Pt-nanowires: mechanistic study of emission in solution and solid state
Cheadle, Carl; Ratcliff, Jessica; Berezin, Mikhail Y.; Pal'shin, Vadim; Nemykin, Victor; Gerasimchuk, Nikolay; Dalton Trans.  (2017) –; doi:10.1039/C7DT02317K

data_7044125
_publ_section_title
;
 Shortwave infrared luminescent Pt-nanowires: mechanistic study of
 emission in solution and solid state
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02317K
_journal_year                    2017
_chemical_formula_moiety         'C14 H16 N6 O6 Pt, C2 H6 O S'
_chemical_formula_sum            'C16 H22 N6 O7 Pt S'
_chemical_formula_weight         637.54
_chemical_name_common            'Pt(MCO)2 red dimer'
_chemical_properties_physical    Heat-sensitive
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-01-31 deposited with the CCDC.
2017-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                76.5560(10)
_cell_angle_beta                 89.595(2)
_cell_angle_gamma                75.966(2)
_cell_formula_units_Z            4
_cell_length_a                   6.8051(9)
_cell_length_b                   13.6157(17)
_cell_length_c                   24.278(3)
_cell_measurement_reflns_used    67
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      54.19
_cell_measurement_theta_min      2.17
_cell_volume                     2119.7(5)
_computing_cell_refinement       'Bruker SAINT v7.60A'
_computing_data_collection       'Bruker APEX2 v2010.3.0'
_computing_data_reduction        'Bruker SAINT v7.60A'
_computing_molecular_graphics    'Bruker SHELXTL v6.14'
_computing_publication_material  'Bruker SHELXTL v6.14'
_computing_structure_refinement  'Bruker SHELXTL v6.14'
_computing_structure_solution    'Bruker SHELXTL v6.14'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'Si-<111> channel cut crystal'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.88560
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            18231
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        32.097
_diffrn_reflns_theta_max         33.582
_diffrn_reflns_theta_min         2.554
_exptl_absorpt_coefficient_mu    11.730
_exptl_absorpt_correction_T_max  0.817
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1240
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DMSO'
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.067
_refine_diff_density_min         -1.472
_refine_diff_density_rms         0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         8171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0903P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1331
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7287
_reflns_number_total             8171
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02317k2.cif
_cod_data_source_block           red-synch113-Ton
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7044125
_shelx_estimated_absorpt_t_min   0.330
_shelx_estimated_absorpt_t_max   0.921
_shelxl_version_number           2014/6
_shelx_res_checksum              35725