Phosphorescent Pt(ii) complexes bearing a monoanionic C^N^N luminophore and tunable ancillary ligands.
Hebenbrock, Marian; Stegemann, Linda; Kösters, Jutta; Doltsinis, Nikos L.; Müller, Jens; Strassert, Cristian A.; Dalton transactions (Cambridge, England : 2003) 46 (2017) 3160–3169; doi:10.1039/c7dt00393e

data_7042186
_publ_section_title
;
 Phosphorescent Pt(ii) complexes bearing a monoanionic C^N^N luminophore
 and tunable ancillary ligands.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3160
_journal_page_last               3169
_journal_paper_doi               10.1039/c7dt00393e
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C28 H20 N4 Pt'
_chemical_formula_weight         607.57
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-04-08 deposited with the CCDC.
2017-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.0040(5)
_cell_length_b                   15.3488(7)
_cell_length_c                   24.3776(11)
_cell_measurement_reflns_used    9304
_cell_measurement_temperature    172(2)
_cell_measurement_theta_max      30.10
_cell_measurement_theta_min      2.38
_cell_volume                     4491.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      172(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Photon 100 CMOS-detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            51463
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.097
_diffrn_reflns_theta_min         2.654
_diffrn_source                   Microfocus
_exptl_absorpt_coefficient_mu    6.272
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.4939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_description       plate
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.223
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         6593
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0191
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0228P)^2^+2.6534P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0442
_refine_ls_wR_factor_ref         0.0465
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5745
_reflns_number_total             6593
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00393e2.cif
_cod_data_source_block           sadpbca
_cod_depositor_comments
'Adding full bibliography for 7042183--7042186.cif.'
_cod_database_code               7042186
_shelx_estimated_absorpt_t_min   0.434
_shelx_estimated_absorpt_t_max   0.834
_shelxl_version_number           2014-3
_shelx_res_checksum              19337