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_7058063
_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_absolute_configuration rm
_chemical_formula_moiety         'C12 H16 Br3 F N2 Pt'
_chemical_formula_sum            'C12 H16 Br3 F N2 Pt'
_chemical_formula_weight         642.09
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.9976(6)
_cell_length_b                   7.1424(3)
_cell_length_c                   13.7123(5)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.55
_cell_volume                     1566.78(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_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  0.0458
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20770
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.533
_diffrn_reflns_theta_min         2.546
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    16.604
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs 2014 (Bruker AXS Inc)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.722
_exptl_crystal_description       prism
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.072
_refine_diff_density_max         1.049
_refine_diff_density_min         -2.385
_refine_diff_density_rms         0.331
_refine_ls_abs_structure_details
;
 Flack x determined using 1833 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         4695
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0311P)^2^+4.6126P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0707
_reflns_Friedel_coverage         0.900
_reflns_Friedel_fraction_full    0.984
_reflns_Friedel_fraction_max     0.963
_reflns_number_gt                4228
_reflns_number_total             4695
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj05492d2.cif
_cod_data_source_block           mo_IAJWB60A_0ma_b
_cod_depositor_comments
'Adding full bibliography for 7058062--7058065.cif.'
_cod_database_code               7058063
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              27758