Excited States of Triphenylamine-Substituted 2-Pyridyl-1,2,3-triazole Complexes.
Huff, Gregory S.; Lo, Warrick K. C.; Horvath, Raphael; Turner, Jack O.; Sun, Xue-Zhong; Weal, Geoffrey R.; Davidson, Hannah J.; Kennedy, Aaron D. W.; McAdam, C. John; Crowley, James D.; George, Michael W.; Gordon, Keith C.; Inorganic chemistry 55 (2016) 12238–12253; doi:10.1021/acs.inorgchem.6b01959

data_4349140
_publ_section_title
;
 Excited States of Triphenylamine-Substituted 2-Pyridyl-1,2,3-triazole
 Complexes.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              12238
_journal_page_last               12253
_journal_paper_doi               10.1021/acs.inorgchem.6b01959
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C13 H18 Cl2 N4 Pt'
_chemical_formula_weight         496.30
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                87.722(5)
_cell_angle_beta                 81.445(5)
_cell_angle_gamma                89.483(5)
_cell_formula_units_Z            4
_cell_length_a                   7.4108(4)
_cell_length_b                   8.9317(5)
_cell_length_c                   23.7139(14)
_cell_measurement_reflns_used    5285
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      73.2420
_cell_measurement_theta_min      3.7850
_cell_volume                     1550.95(15)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
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_diffrn_detector_area_resol_mean 5.1725
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_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1540
_diffrn_reflns_av_unetI/netI     0.1300
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            16814
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         74.681
_diffrn_reflns_theta_min         3.773
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    20.053
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.593
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Numerical absorption correction based on gaussian integration over
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.125
_exptl_crystal_description       plate
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         11.768
_refine_diff_density_min         -4.594
_refine_diff_density_rms         0.662
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         6180
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1621
_refine_ls_R_factor_gt           0.1330
_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^)+(0.1982P)^2^+242.5768P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3802
_refine_ls_wR_factor_ref         0.3989
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4408
_reflns_number_total             6180
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01959_si_002.cif
_cod_data_source_block           WKKLP705
_cod_database_code               4349140
_shelxl_version_number           2014-3
_shelx_res_checksum              34898
_shelx_hkl_checksum              6860