Luminescent properties of a 3,5-diphenylpyrazole bridged Pt(ii) dimer.
Cinninger, Leander M.; Bastatas, Lyndon D.; Shen, Yulong; Holliday, Bradley J.; Slinker, Jason D.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 9684–9691; doi:10.1039/c9dt00795d

data_7049434
_publ_section_title
;
 Luminescent properties of a 3,5-diphenylpyrazole bridged Pt(ii) dimer.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9684
_journal_page_last               9691
_journal_paper_doi               10.1039/c9dt00795d
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C47 H33 N6 Pt2, F6 P, C H2 Cl2'
_chemical_formula_sum            'C32 H23.33 Cl1.33 F4 N4 P0.67 Pt1.33'
_chemical_formula_weight         867.91
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-06-20 deposited with the CCDC.    2019-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                116.174(2)
_cell_angle_beta                 110.742(2)
_cell_angle_gamma                94.4190(10)
_cell_formula_units_Z            3
_cell_length_a                   13.4179(2)
_cell_length_b                   14.2402(2)
_cell_length_c                   15.4690(3)
_cell_measurement_reflns_used    19813
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      74.7190
_cell_measurement_theta_min      3.5110
_cell_volume                     2382.96(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      250(2)
_diffrn_detector_area_resol_mean 5.2940
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27281
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.894
_diffrn_reflns_theta_min         3.533
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    12.717
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane/hexanes'
_exptl_crystal_size_max          0.2251
_exptl_crystal_size_mid          0.1513
_exptl_crystal_size_min          0.0939
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.000561(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         9502
_refine_ls_number_restraints     171
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0212
_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^)+(0.0273P)^2^+2.7615P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0548
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8967
_reflns_number_total             9502
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00795d2.cif
_cod_data_source_block           shelx_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7049431--7049434.cif.'
_cod_original_cell_volume        2382.96(8)
_cod_database_code               7049434
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              42729
_shelx_fab_checksum              52447