Platinum trimethyl bipyridyl thiolates ‒ new, tunable, red- to near IR emitting luminophores for bioimaging applications
Harriet L. Steel; Sarah L. Allinson; Jane Andre; Michael P. Coogan; James A. Platts; Chem.Commun. 51 (2015) 11441–; doi:10.1039/C5cc04003E

data_7117419
_publ_section_title
;
 Platinum trimethyl bipyridyl thiolates -- new, tunable, red- to near IR
 emitting luminophores for bioimaging applications
;
_journal_name_full               Chem.Commun.
_journal_page_first              11441
_journal_paper_doi               10.1039/C5cc04003E
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C15 H21 I N2 O2 Pt'
_chemical_formula_sum            'C15 H21 I N2 O2 Pt'
_chemical_formula_weight         583.32
_chemical_name_common            7
_chemical_name_systematic        PtMe3I-4,4'-bis-OMe-bpy
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     iterative
_audit_creation_date             2015-01-23
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_audit_update_record
;
2015-01-23 deposited with the CCDC.
2015-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.102(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1595(10)
_cell_length_b                   11.6084(10)
_cell_length_c                   13.5382(14)
_cell_measurement_temperature    100
_cell_volume                     1708.1(3)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.8596
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8596
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         29.41
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    10.025
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.2681
_exptl_crystal_description       block
_exptl_crystal_F_000             1080.6853
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.1134
_refine_diff_density_min         -2.4381
_refine_diff_density_rms         0.3053
_refine_ls_d_res_high            0.7237
_refine_ls_d_res_low             5.8042
_refine_ls_goodness_of_fit_ref   0.7745
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     194
_refine_ls_number_reflns         4058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.7745
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1119
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -14
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              -9
_reflns_number_gt                3599
_reflns_number_total             4058
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c5cc04003e2.cif
_cod_data_source_block           mc42mo
_cod_depositor_comments
;

2018-01-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C12 H16.8 I0.8 N1.6 O1.6 Pt0.8'
_cod_original_formula_weight         466.66
_cod_original_formula_moiety         '0.8(C15 H21 I N2 O2 Pt)'
_cod_original_formula_units_Z            5
_cod_original_cell_volume        1708.2(3)
_cod_database_code               7117419
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'