Synthetic Control of Pt...Pt Separation and Photophysics of Binuclear Platinum Complexes
Biwu Ma; Jian Li; Peter I. Djurovich; Muhammed Yousufuddin; Robert Bau; Mark E. Thompson; Journal of the American Chemical Society 127 (2005) 28–29; doi:10.1021/ja044313w

data_4060006
_publ_section_title
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Synthetic Control of Pt...Pt Separation and Photophysics of Binuclear
Platinum Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              28
_journal_page_last               29
_journal_paper_doi               10.1021/ja044313w
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C21 H22 B F2 N5 Pt'
_chemical_formula_weight         588.34
_space_group_IT_number           2
_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
_cell_angle_alpha                90.838(2)
_cell_angle_beta                 95.492(2)
_cell_angle_gamma                97.262(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5663(9)
_cell_length_b                   9.4344(10)
_cell_length_c                   12.8913(13)
_cell_measurement_temperature    296(2)
_cell_volume                     1028.37(19)
_diffrn_ambient_temperature      296(2)
_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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6250
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    6.858
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             568
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.094
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                3897
_reflns_number_total             4349
_reflns_threshold_expression     >2sigma(I)
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4060006