Highly fluorescent complexes with gold, palladium or platinum linked to perylene through a tetrafluorophenyl group.
Lentijo, Sergio; Aullón, Gabriel; Miguel, Jesús A; Espinet, Pablo; Dalton transactions (Cambridge, England : 2003) 42 (2013) 6353–6365; doi:10.1039/c3dt32843k

data_7021191
_publ_section_title
;
 Highly fluorescent complexes with gold, palladium or platinum linked to
 perylene through a tetrafluorophenyl group.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6353
_journal_page_last               6365
_journal_paper_doi               10.1039/c3dt32843k
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C64 H43 Cl2 F4 N P2 Pd S'
_chemical_formula_weight         1173.29
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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
_cell_angle_alpha                78.327(6)
_cell_angle_beta                 80.155(6)
_cell_angle_gamma                70.918(6)
_cell_formula_units_Z            2
_cell_length_a                   11.526(3)
_cell_length_b                   12.499(4)
_cell_length_c                   20.347(6)
_cell_measurement_reflns_used    996
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      49.812
_cell_measurement_theta_min      4.315
_cell_volume                     2695.4(14)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23773
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.03
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.786607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   (G.M.Sheldrick,SADABS,1996)
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.019
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_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         11010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0903P)^2^+2.9966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1733
_reflns_number_gt                7776
_reflns_number_total             11010
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt32843k.txt
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2695.5(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7021191