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_7044124
_publ_section_title
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 Shortwave infrared luminescent Pt-nanowires: mechanistic study of
 emission in solution and solid state
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_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02317K
_journal_year                    2017
_chemical_formula_moiety         'C16 H20 N6 O4 Pt'
_chemical_formula_sum            'C16 H20 N6 O4 Pt'
_chemical_formula_weight         555.47
_chemical_name_common            'Pt(PiPCO)2, yellow'
_chemical_name_systematic
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 cis-Pt(II)-bis(N-piperidine-cyanoxime) 
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_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
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2016-01-31 deposited with the CCDC.
2017-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.6743(10)
_cell_length_b                   17.455(3)
_cell_length_c                   30.557(5)
_cell_measurement_reflns_used    108
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.11
_cell_measurement_theta_min      2.19
_cell_volume                     3559.9(10)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'SMART (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  'REPORT (Bruker, 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-1013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       '4 omega scans = full sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2445
_diffrn_reflns_av_unetI/netI     0.1214
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            41767
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.184
_diffrn_reflns_theta_min         2.334
_exptl_absorpt_coefficient_mu    7.920
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2013)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.073
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.071
_refine_diff_density_max         1.845
_refine_diff_density_min         -2.153
_refine_diff_density_rms         0.298
_refine_ls_extinction_coef       0.00232(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3958
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0538
_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^)+(0.0575P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1385
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2206
_reflns_number_total             3958
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02317k2.cif
_cod_data_source_block           thin-1
_cod_depositor_comments
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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 
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_cod_database_code               7044124
_shelxl_version_number           2014-3
_shelx_res_checksum              54517