Quantification of energy transfer in bimetallic Pt(ii)-Ln(iii) complexes featuring an N^C^N-cyclometallating ligand.
Etchells, Isaac M.; Pfrunder, Michael C.; Williams, J. A. Gareth; Moore, Evan G.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 2142–2149; doi:10.1039/c8dt04640a

data_7048559
_publ_section_title
;
 Quantification of energy transfer in bimetallic Pt(ii)-Ln(iii) complexes
 featuring an N^C^N-cyclometallating ligand.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2142
_journal_page_last               2149
_journal_paper_doi               10.1039/c8dt04640a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C33 H21 N5 Pt'
_chemical_formula_sum            'C33 H21 N5 Pt'
_chemical_formula_weight         682.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-10-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-11-23 deposited with the CCDC.
2019-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.940(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1953(8)
_cell_length_b                   11.9962(6)
_cell_length_c                   14.2787(8)
_cell_measurement_reflns_used    3814
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      27.1120
_cell_measurement_theta_min      3.8230
_cell_volume                     2526.1(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      190.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0217
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -23.00  30.00   1.00    7.50    --   17.37 -57.00 120.00   53
  2  \w    -43.00  32.00   1.00    7.50    --   17.37 -57.00 -60.00   75
  3  \w     39.00  65.00   1.00    7.50    --   17.37  57.00-120.00   26
  4  \w    -86.00 -18.00   1.00    7.50    --  -18.93 -57.00  30.00   68
  5  \w    -94.00 -36.00   1.00    7.50    --  -18.93-178.00 120.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, EosS2, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0098363000
_diffrn_orient_matrix_UB_12      -0.0295793000
_diffrn_orient_matrix_UB_13      0.0443077000
_diffrn_orient_matrix_UB_21      0.0437785000
_diffrn_orient_matrix_UB_22      0.0243938000
_diffrn_orient_matrix_UB_23      0.0123603000
_diffrn_orient_matrix_UB_31      -0.0172545000
_diffrn_orient_matrix_UB_32      0.0450220000
_diffrn_orient_matrix_UB_33      0.0224425000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0833
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12635
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         3.388
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.588
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetonitrile'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.152
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0099P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0815
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4014
_reflns_number_total             5146
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04640a2.cif
_cod_data_source_block           ie18_2
_cod_depositor_comments          'Adding full bibliography for 7048559.cif.'
_cod_database_code               7048559
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Pt Gd C38 N8 O10 H20'
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C10(H10), C2(H2), C7(H7), C30(H30), C3(H3), C25(H25),
 C15(H15), C23(H23), C21(H21), C32(H32), C28(H28), C13(H13), C20(H20), C9(H9),
 C27(H27), C14(H14), C8(H8), C22(H22), C26(H26)
;
_shelx_res_checksum              16963
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.483
_oxdiff_exptl_absorpt_empirical_full_min 0.824