#------------------------------------------------------------------------------
#$Date: 2022-09-15 01:26:15 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/00/4060006.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4060006
loop_
_publ_author_name
'Biwu Ma'
'Jian Li'
'Peter I. Djurovich'
'Muhammed Yousufuddin'
'Robert Bau'
'Mark E. Thompson'
_publ_section_title
;
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/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/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 
;
_cod_database_code               4060006
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.20004(2) 0.083510(19) 0.802092(13) 0.03753(8) Uani 1 1 d . . .
F1 F 0.1223(5) 0.4518(4) 1.1114(3) 0.0898(13) Uani 1 1 d . . .
F2 F 0.2455(6) 0.0004(5) 1.2030(3) 0.0932(13) Uani 1 1 d . . .
N1 N 0.2750(5) -0.0807(5) 0.8812(3) 0.0442(10) Uani 1 1 d . . .
N2 N 0.1294(5) 0.2532(4) 0.7271(3) 0.0387(9) Uani 1 1 d . . .
N3 N 0.2025(5) 0.3083(4) 0.6439(3) 0.0361(9) Uani 1 1 d . . .
N4 N 0.1960(5) -0.0058(4) 0.6537(3) 0.0439(10) Uani 1 1 d . . .
N5 N 0.2485(5) 0.0719(4) 0.5727(3) 0.0379(9) Uani 1 1 d . . .
B1 B 0.3318(7) 0.2301(6) 0.5909(4) 0.0391(13) Uani 1 1 d . . .
C1 C 0.1964(6) 0.1575(6) 0.9463(4) 0.0432(12) Uani 1 1 d . . .
C2 C 0.1628(7) 0.2926(6) 0.9790(4) 0.0513(14) Uani 1 1 d . . .
H2 H 0.1451 0.3621 0.9304 0.062 Uiso 1 1 calc R . .
C3 C 0.1564(8) 0.3211(7) 1.0827(5) 0.0623(17) Uani 1 1 d . . .
C4 C 0.1802(8) 0.2247(8) 1.1594(5) 0.0680(18) Uani 1 1 d . . .
H4 H 0.1720 0.2462 1.2292 0.082 Uiso 1 1 calc R . .
C5 C 0.2168(8) 0.0952(7) 1.1275(4) 0.0596(16) Uani 1 1 d . . .
C6 C 0.2265(7) 0.0572(6) 1.0245(4) 0.0479(13) Uani 1 1 d . . .
C7 C 0.2743(7) -0.0749(6) 0.9872(4) 0.0476(13) Uani 1 1 d . . .
C8 C 0.3253(8) -0.1853(7) 1.0456(5) 0.0632(17) Uani 1 1 d . . .
H8 H 0.3242 -0.1819 1.1177 0.076 Uiso 1 1 calc R . .
C9 C 0.3773(9) -0.2991(7) 0.9987(6) 0.077(2) Uani 1 1 d . . .
H9 H 0.4100 -0.3735 1.0383 0.092 Uiso 1 1 calc R . .
C10 C 0.3807(9) -0.3022(7) 0.8934(5) 0.072(2) Uani 1 1 d . . .
H10 H 0.4159 -0.3787 0.8603 0.086 Uiso 1 1 calc R . .
C11 C 0.3319(8) -0.1915(6) 0.8367(5) 0.0608(17) Uani 1 1 d . . .
H11 H 0.3382 -0.1926 0.7651 0.073 Uiso 1 1 calc R . .
C12 C 0.0171(6) 0.3337(5) 0.7454(4) 0.0434(12) Uani 1 1 d . . .
H12 H -0.0513 0.3181 0.7971 0.052 Uiso 1 1 calc R . .
C13 C 0.0180(7) 0.4443(6) 0.6757(4) 0.0498(14) Uani 1 1 d . . .
H13 H -0.0466 0.5166 0.6716 0.060 Uiso 1 1 calc R . .
C14 C 0.1349(6) 0.4234(5) 0.6144(4) 0.0443(12) Uani 1 1 d . . .
H14 H 0.1636 0.4812 0.5598 0.053 Uiso 1 1 calc R . .
C15 C 0.1268(7) -0.1320(5) 0.6117(4) 0.0504(14) Uani 1 1 d . . .
H15 H 0.0806 -0.2065 0.6496 0.060 Uiso 1 1 calc R . .
C16 C 0.1327(7) -0.1367(6) 0.5072(4) 0.0533(15) Uani 1 1 d . . .
H16 H 0.0930 -0.2119 0.4608 0.064 Uiso 1 1 calc R . .
C17 C 0.2097(7) -0.0071(6) 0.4849(4) 0.0477(14) Uani 1 1 d . . .
H17 H 0.2319 0.0220 0.4187 0.057 Uiso 1 1 calc R . .
C18 C 0.4912(6) 0.2343(5) 0.6691(4) 0.0441(12) Uani 1 1 d . . .
H18A H 0.4672 0.1775 0.7290 0.053 Uiso 1 1 calc R . .
H18B H 0.5682 0.1898 0.6339 0.053 Uiso 1 1 calc R . .
C19 C 0.5649(8) 0.3816(7) 0.7074(5) 0.071(2) Uani 1 1 d . . .
H19A H 0.5940 0.4377 0.6491 0.106 Uiso 1 1 calc R . .
H19B H 0.6574 0.3742 0.7542 0.106 Uiso 1 1 calc R . .
H19C H 0.4903 0.4267 0.7431 0.106 Uiso 1 1 calc R . .
C20 C 0.3570(7) 0.3041(6) 0.4806(4) 0.0469(13) Uani 1 1 d . . .
H20A H 0.2590 0.2841 0.4355 0.056 Uiso 1 1 calc R . .
H20B H 0.3775 0.4068 0.4925 0.056 Uiso 1 1 calc R . .
C21 C 0.4908(8) 0.2567(7) 0.4231(5) 0.0684(18) Uani 1 1 d . . .
H21A H 0.5903 0.2858 0.4631 0.103 Uiso 1 1 calc R . .
H21B H 0.4907 0.3001 0.3562 0.103 Uiso 1 1 calc R . .
H21C H 0.4752 0.1546 0.4138 0.103 Uiso 1 1 calc R . .
