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_7117418
_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         'C21 H26 N3 O2 Pt, F6 P'
_chemical_formula_sum            'C21 H26 F6 N3 O2 P Pt'
_chemical_formula_weight         692.50
_chemical_name_common            4
_chemical_name_systematic        4
_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                 96.7748(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.94969(19)
_cell_length_b                   14.3600(2)
_cell_length_c                   15.7460(3)
_cell_measurement_reflns_used    5106
_cell_measurement_temperature    289.33(10)
_cell_measurement_theta_max      74.1560
_cell_measurement_theta_min      4.1590
_cell_volume                     2458.57(7)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33e (release 21-05-2014 CrysAlis171 .NET)
(compiled May 21 2014,18:02:45)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33e (release 21-05-2014 CrysAlis171 .NET)
(compiled May 21 2014,18:02:45)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33e (release 21-05-2014 CrysAlis171 .NET)
(compiled May 21 2014,18:02:45)
;
_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_environment      air
_diffrn_ambient_temperature      289.33(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2299
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.9509
_diffrn_measured_fraction_theta_max 0.9509
_diffrn_measurement_details
;
  1 omega  -41.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000  -90.0000 74

  2 omega -110.00   -9.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -77.0000    0.0000 101

  3 omega  126.00  175.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      105.7946   30.0000 -180.0000 49

  4 omega   96.00  124.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      105.7946   30.0000 -180.0000 28

  5 omega   84.00  177.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      105.7946   77.0000   30.0000 93

  6 omega   37.00  128.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      105.7946  -61.0000  -90.0000 91

  7 omega   95.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      105.7946   15.0000  150.0000 83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0028853000
_diffrn_orient_matrix_UB_12      0.0945578000
_diffrn_orient_matrix_UB_13      0.0459796000
_diffrn_orient_matrix_UB_21      -0.1286102000
_diffrn_orient_matrix_UB_22      -0.0228378000
_diffrn_orient_matrix_UB_23      0.0245951000
_diffrn_orient_matrix_UB_31      0.0592262000
_diffrn_orient_matrix_UB_32      -0.0454045000
_diffrn_orient_matrix_UB_33      0.0835809000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8172
_diffrn_reflns_theta_full        74.1957
_diffrn_reflns_theta_max         74.20
_diffrn_reflns_theta_min         4.18
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.925
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33e (release 21-05-2014 CrysAlis171 .NET)
(compiled May 21 2014,18:02:45)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.8708
_exptl_crystal_description       block
_exptl_crystal_F_000             1332.1935
_refine_diff_density_max         1.1823
_refine_diff_density_min         -0.8441
_refine_diff_density_rms         0.1375
_refine_ls_d_res_high            0.8012
_refine_ls_d_res_low             10.5764
_refine_ls_goodness_of_fit_ref   0.6773
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    43
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.6773
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0235
_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          0.0761
_refine_ls_wR_factor_ref         0.0864
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -13
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              -9
_reflns_number_gt                4174
_reflns_number_total             4766
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c5cc04003e2.cif
_cod_data_source_block           MC36
_cod_original_cell_volume        2458.57(8)
_cod_database_code               7117418
_chemical_oxdiff_formula         'Pt C21 H26 N3 O2 P F6'
_reflns_odcompleteness_completeness 98.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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:
 C13(H13a,H13b)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C22(H22), C15(H15), C17(H17), C19(H19), C20(H20), C24(H24),
 C27(H27), C30(H30), C33(H33), C9(H9), C25(H25)
2.c Idealised Me refined as rotating group:
 C0aa(H0aa,H0ab,H0ac), C2aa(H2aa,H2ab,H2ac), C14(H14a,H14b,H14c), C1(H1a,H1b,
 H1c)
;
_olex2_submission_special_instructions 'No special instructions were received'