Luminescence studies of new [C,N,N′] cyclometallated platinum(ii) and platinum(iv) compounds
Lázaro, Ariadna; Serra, Oriol; Rodríguez, Laura; Crespo, Margarita; Font-Bardia, Mercè; New Journal of Chemistry 43 (2019) 1247–; doi:10.1039/C8NJ05492D

data_7058062
_publ_section_title
;
 Luminescence studies of new [C,N,N&#x2032;] cyclometallated platinum(ii)
 and platinum(iv) compounds
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1247
_journal_paper_doi               10.1039/C8NJ05492D
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C12 H17 Br2 F N2 Pt'
_chemical_formula_sum            'C12 H17 Br2 F N2 Pt'
_chemical_formula_weight         563.18
_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-2018/3
_audit_update_record
;
2018-07-16 deposited with the CCDC.
2018-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                89.584(2)
_cell_angle_beta                 75.569(2)
_cell_angle_gamma                71.945(2)
_cell_formula_units_Z            4
_cell_length_a                   10.7938(5)
_cell_length_b                   11.4007(5)
_cell_length_c                   13.4215(7)
_cell_measurement_reflns_used    9348
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.55
_cell_measurement_theta_min      2.36
_cell_volume                     1516.34(13)
_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    'XT (Sheldrick 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            88505
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.562
_diffrn_reflns_theta_min         2.560
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    14.519
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.467
_exptl_crystal_description       prism
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.065
_refine_diff_density_max         1.832
_refine_diff_density_min         -2.092
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         9284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0242
_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^)+(0.0343P)^2^+1.5372P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0554
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8500
_reflns_number_total             9284
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj05492d2.cif
_cod_data_source_block           mo_IAJVB94_0m_aa
_cod_depositor_comments
'Adding full bibliography for 7058062--7058065.cif.'
_cod_database_code               7058062
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              63454