A double rollover cycloplatinated(ii) skeleton: a versatile platform for tuning emission by chelating and non-chelating ancillary ligand systems.
Paziresh, Sareh; Babadi Aghakhanpour, Reza; Fuertes, Sara; Sicilia, Violeta; Niroomand Hosseini, Fatemeh; Nabavizadeh, S. Masoud; Dalton transactions (Cambridge, England : 2003) 48 (2019) 5713–5724; doi:10.1039/c9dt00807a

data_7049410
_publ_section_title
;
 A double rollover cycloplatinated(ii) skeleton: a versatile platform for
 tuning emission by chelating and non-chelating ancillary ligand systems.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5713
_journal_page_last               5724
_journal_paper_doi               10.1039/c9dt00807a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C48 H36 N4 P2 Pt2 S2'
_chemical_formula_sum            'C48 H36 N4 P2 Pt2 S2'
_chemical_formula_weight         1185.05
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-06-04 deposited with the CCDC.    2019-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                112.0030(10)
_cell_angle_beta                 90.1800(10)
_cell_angle_gamma                110.3460(10)
_cell_formula_units_Z            1
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_cell_length_b                   10.0261(7)
_cell_length_c                   12.9981(9)
_cell_measurement_reflns_used    7345
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      57.18
_cell_measurement_theta_min      4.59
_cell_volume                     1028.87(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'Bruker APEX CCD system'
_diffrn_measurement_method       'narrow \w frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9578
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.71
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    7.011
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.4326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             570
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.823
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4728
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0144P)^2^+6.2299P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0629
_reflns_number_gt                4564
_reflns_number_total             4728
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt00807a2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7049410--7049412.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7049410