Luminescent cyclometalated platinum(ii) complexes with acyclic diaminocarbene ligands: structural, photophysical and biological properties.
Martínez-Junquera, Mónica; Lalinde, Elena; Moreno, M. Teresa; Alfaro-Arnedo, Elvira; López, Icíar P; Larráyoz, Ignacio M; Pichel, José G; Dalton transactions (Cambridge, England : 2003) 50 (2021) 4539–4554; doi:10.1039/d1dt00480h

data_7706694
_publ_section_title
;
 Luminescent cyclometalated platinum(ii) complexes with acyclic
 diaminocarbene ligands: structural, photophysical and biological
 properties.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4539
_journal_page_last               4554
_journal_paper_doi               10.1039/d1dt00480h
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C30 H30 Cl F2 N3 O Pt'
_chemical_formula_sum            'C30 H30 Cl F2 N3 O Pt'
_chemical_formula_weight         717.11
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2020-11-30T18:05:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2021-02-09 deposited with the CCDC.	2021-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.750(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.062(3)
_cell_length_b                   10.476(2)
_cell_length_c                   19.364(4)
_cell_measurement_reflns_used    9237
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      3.02
_cell_measurement_wavelength     0.71076
_cell_volume                     2758.6(10)
_computing_cell_refinement       'SAINT V8.40A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_UB_11      -0.034611
_diffrn_orient_matrix_UB_12      0.010132
_diffrn_orient_matrix_UB_13      -0.051633
_diffrn_orient_matrix_UB_21      0.060863
_diffrn_orient_matrix_UB_22      0.037902
_diffrn_orient_matrix_UB_23      -0.00923
_diffrn_orient_matrix_UB_31      0.02248
_diffrn_orient_matrix_UB_32      -0.087018
_diffrn_orient_matrix_UB_33      -0.010032
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0087
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            138786
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.903
_diffrn_reflns_theta_min         2.939
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.225
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     351
_refine_ls_number_reflns         6580
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0138
_refine_ls_R_factor_gt           0.0137
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0147P)^2^+4.4446P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0359
_refine_ls_wR_factor_ref         0.036
_reflns_Friedel_coverage         0
_reflns_number_gt                6532
_reflns_number_total             6580
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00480h2.cif
_cod_data_source_block           3b
_cod_depositor_comments
'Adding full bibliography for 7706693--7706694.cif.'
_cod_original_cell_volume        2758.7(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7706694
_shelx_estimated_absorpt_t_min   0.328
_shelx_estimated_absorpt_t_max   0.453