#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:05:04 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178489 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/00/4060005.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_4060005
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            'C44 H50 F4 N6 Pt2'
_chemical_formula_weight         1129.08
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.912(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.549(4)
_cell_length_b                   10.512(2)
_cell_length_c                   21.430(4)
_cell_measurement_reflns_used    5144
_cell_measurement_temperature    128(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     4088.7(14)
_diffrn_ambient_temperature      128(2)
_diffrn_detector_area_resol_mean ?
_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  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24589
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.32
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    6.893
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         9096
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.089
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0439P)²+14.5081P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                7561
_reflns_number_total             9096
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4060005
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.573612(13) 0.42000(2) 0.239955(11) 0.01670(8) Uani 1 1 d . . .
Pt2 Pt 0.426206(13) 0.48295(2) 0.244495(11) 0.01613(7) Uani 1 1 d . . .
F1 F 0.5717(3) 0.4052(5) -0.0045(2) 0.0564(15) Uani 1 1 d . . .
F2 F 0.5133(3) 0.0194(5) 0.0808(3) 0.0575(15) Uani 1 1 d . . .
F3 F 0.2714(3) 0.5529(5) 0.0131(2) 0.0554(14) Uani 1 1 d . . .
F4 F 0.2989(3) 0.1296(5) 0.0757(3) 0.0583(15) Uani 1 1 d . . .
N1 N 0.5710(3) 0.5379(5) 0.3200(3) 0.0204(12) Uani 1 1 d . . .
N2 N 0.4990(3) 0.5637(5) 0.3237(3) 0.0213(12) Uani 1 1 d . . .
N3 N 0.5279(3) 0.2823(5) 0.2881(3) 0.0179(11) Uani 1 1 d . . .
N4 N 0.4548(3) 0.3105(5) 0.2870(3) 0.0181(11) Uani 1 1 d . . .
N5 N 0.6005(3) 0.5572(6) 0.1831(3) 0.0214(12) Uani 1 1 d . . .
N6 N 0.4048(3) 0.6457(5) 0.1946(3) 0.0229(12) Uani 1 1 d . . .
C1 C 0.6992(4) 0.5813(7) 0.3871(4) 0.0323(18) Uani 1 1 d . . .
C2 C 0.6145(4) 0.5939(6) 0.3702(3) 0.0230(15) Uani 1 1 d . . .
C3 C 0.5711(4) 0.6547(7) 0.4065(3) 0.0263(15) Uani 1 1 d . . .
H3 H 0.5877 0.7019 0.4445 0.032 Uiso 1 1 calc R . .
C4 C 0.4993(4) 0.6330(6) 0.3763(3) 0.0231(14) Uani 1 1 d . . .
C5 C 0.4299(4) 0.6663(7) 0.3996(4) 0.0302(17) Uani 1 1 d . . .
C6 C 0.7342(7) 0.5666(12) 0.3329(6) 0.074(3) Uiso 1 1 d . . .
H6A H 0.7873 0.5536 0.3481 0.111 Uiso 1 1 calc R . .
H6B H 0.7260 0.6434 0.3065 0.111 Uiso 1 1 calc R . .
H6C H 0.7131 0.4929 0.3076 0.111 Uiso 1 1 calc R . .
C7 C 0.7145(8) 0.4652(15) 0.4276(7) 0.105(5) Uiso 1 1 d . . .
H7A H 0.6746 0.4036 0.4145 0.158 Uiso 1 1 calc R . .
H7B H 0.7177 0.4883 0.4724 0.158 Uiso 1 1 calc R . .
H7C H 0.7612 0.4274 0.4226 0.158 Uiso 1 1 calc R . .
C8 C 0.7281(9) 0.6926(16) 0.4267(8) 0.123(6) Uiso 1 1 d . . .
H8A H 0.7728 0.6682 0.4574 0.184 Uiso 1 1 calc R . .
H8B H 0.6908 0.7226 0.4497 0.184 Uiso 1 1 calc R . .
H8C H 0.7398 0.7608 0.3992 0.184 Uiso 1 1 calc R . .
C9 C 0.4480(5) 0.7706(11) 0.4512(5) 0.065(3) Uani 1 1 d . . .
H9A H 0.4853 0.7388 0.4871 0.098 Uiso 1 1 calc R . .
H9B H 0.4032 0.7931 0.4662 0.098 Uiso 1 1 calc R . .
H9C H 0.4670 0.8460 0.4331 0.098 Uiso 1 1 calc R . .
C10 C 0.3669(4) 0.7115(9) 0.3464(4) 0.043(2) Uani 1 1 d . . .
H10A H 0.3807 0.7919 0.3289 0.064 Uiso 1 1 calc R . .
H10B H 0.3225 0.7242 0.3636 0.064 Uiso 1 1 calc R . .
H10C H 0.3572 0.6473 0.3125 0.064 Uiso 1 1 calc R . .
C11 C 0.4058(5) 0.5483(9) 0.4308(4) 0.043(2) Uani 1 1 d . . .
H11A H 0.3950 0.4798 0.3992 0.065 Uiso 1 1 calc R . .
H11B H 0.3615 0.5677 0.4472 0.065 Uiso 1 1 calc R . .
H11C H 0.4454 0.5213 0.4660 0.065 Uiso 1 1 calc R . .
C12 C 0.6180(4) 0.1006(7) 0.3278(4) 0.0272(16) Uani 1 1 d . . .
C13 C 0.5424(3) 0.1666(6) 0.3130(3) 0.0199(14) Uani 1 1 d . . .
C14 C 0.4790(4) 0.1188(7) 0.3285(4) 0.0277(16) Uani 1 1 d . . .
H14 H 0.4734 0.0386 0.3473 0.033 Uiso 1 1 calc R . .
C15 C 0.4252(4) 0.2108(7) 0.3114(3) 0.0249(15) Uani 1 1 d . . .
C16 C 0.3460(4) 0.1984(7) 0.3222(4) 0.0269(16) Uani 1 1 d . . .
C17 C 0.6745(4) 0.1581(10) 0.2948(5) 0.053(3) Uani 1 1 d . . .
H17A H 0.6756 0.2505 0.3009 0.080 Uiso 1 1 calc R . .
H17B H 0.6614 0.1387 0.2491 0.080 Uiso 1 1 calc R . .
H17C H 0.7231 0.1225 0.3129 0.080 Uiso 1 1 calc R . .
C18 C 0.6077(5) -0.0386(10) 0.3053(6) 0.066(3) Uani 1 1 d . . .
H18A H 0.6554 -0.0823 0.3146 0.098 Uiso 1 1 calc R . .
H18B H 0.5877 -0.0407 0.2592 0.098 Uiso 1 1 calc R . .
H18C H 0.5735 -0.0814 0.3276 0.098 Uiso 1 1 calc R . .
C19 C 0.6443(5) 0.0967(11) 0.3983(4) 0.061(3) Uani 1 1 d . . .
H19A H 0.6915 0.0518 0.4087 0.092 Uiso 1 1 calc R . .
H19B H 0.6080 0.0521 0.4177 0.092 Uiso 1 1 calc R . .
H19C H 0.6506 0.1837 0.4150 0.092 Uiso 1 1 calc R . .
C20 C 0.2965(4) 0.3128(7) 0.2983(4) 0.0284(16) Uani 1 1 d . . .
H20A H 0.2865 0.3150 0.2516 0.043 Uiso 1 1 calc R . .
H20B H 0.3215 0.3915 0.3152 0.043 Uiso 1 1 calc R . .
H20C H 0.2500 0.3051 0.3129 0.043 Uiso 1 1 calc R . .
C21 C 0.3105(4) 0.0797(8) 0.2887(4) 0.0374(19) Uani 1 1 d . . .
H21A H 0.3049 0.0898 0.2425 0.056 Uiso 1 1 calc R . .
H21B H 0.2620 0.0670 0.2990 0.056 Uiso 1 1 calc R . .
H21C H 0.3418 0.0057 0.3029 0.056 Uiso 1 1 calc R . .
C22 C 0.3526(4) 0.1858(8) 0.3955(4) 0.0373(19) Uani 1 1 d . . .
H22A H 0.3034 0.1748 0.4048 0.056 Uiso 1 1 calc R . .
H22B H 0.3753 0.2628 0.4166 0.056 Uiso 1 1 calc R . .
H22C H 0.3831 0.1118 0.4112 0.056 Uiso 1 1 calc R . .
C23 C 0.6134(4) 0.6795(7) 0.2009(3) 0.0272(16) Uani 1 1 d . . .
H23 H 0.6154 0.7021 0.2442 0.033 Uiso 1 1 calc R . .
C24 C 0.6239(4) 0.7736(8) 0.1582(4) 0.0354(18) Uani 1 1 d . . .
H24 H 0.6335 0.8590 0.1719 0.042 Uiso 1 1 calc R . .
C25 C 0.6201(4) 0.7405(8) 0.0960(4) 0.040(2) Uani 1 1 d . . .
H25 H 0.6277 0.8035 0.0663 0.048 Uiso 1 1 calc R . .
C26 C 0.6053(4) 0.6172(8) 0.0758(4) 0.0341(18) Uani 1 1 d . . .
H26 H 0.6020 0.5947 0.0323 0.041 Uiso 1 1 calc R . .
C27 C 0.5953(4) 0.5247(7) 0.1211(3) 0.0240(15) Uani 1 1 d . . .
C28 C 0.5755(4) 0.3910(7) 0.1073(3) 0.0245(15) Uani 1 1 d . . .
C29 C 0.5632(4) 0.3331(8) 0.0473(3) 0.0280(16) Uani 1 1 d . . .
C30 C 0.5433(4) 0.2085(8) 0.0378(4) 0.0343(18) Uani 1 1 d . . .
H30 H 0.5365 0.1694 -0.0030 0.041 Uiso 1 1 calc R . .
C31 C 0.5337(4) 0.1436(7) 0.0907(4) 0.0305(17) Uani 1 1 d . . .
C32 C 0.5427(4) 0.1943(7) 0.1503(3) 0.0270(16) Uani 1 1 d . . .
H32 H 0.5341 0.1438 0.1848 0.032 Uiso 1 1 calc R . .
C33 C 0.5643(3) 0.3192(6) 0.1603(3) 0.0200(14) Uani 1 1 d . . .
C34 C 0.4336(4) 0.7613(7) 0.2160(3) 0.0245(15) Uani 1 1 d . . .
H34 H 0.4635 0.7680 0.2576 0.029 Uiso 1 1 calc R . .
C35 C 0.4197(4) 0.8690(7) 0.1779(4) 0.0327(18) Uani 1 1 d . . .
H35 H 0.4393 0.9492 0.1932 0.039 Uiso 1 1 calc R . .
C36 C 0.3766(4) 0.8572(7) 0.1171(4) 0.0332(18) Uani 1 1 d . . .
H36 H 0.3665 0.9304 0.0907 0.040 Uiso 1 1 calc R . .
C37 C 0.3482(4) 0.7416(7) 0.0943(4) 0.0294(16) Uani 1 1 d . . .
H37 H 0.3192 0.7344 0.0524 0.035 Uiso 1 1 calc R . .
C38 C 0.3630(4) 0.6328(7) 0.1343(3) 0.0218(14) Uani 1 1 d . . .
C39 C 0.3404(4) 0.5035(6) 0.1170(3) 0.0208(14) Uani 1 1 d . . .
C40 C 0.2983(4) 0.4613(7) 0.0581(3) 0.0263(16) Uani 1 1 d . . .
C41 C 0.2837(4) 0.3372(8) 0.0449(4) 0.0314(17) Uani 1 1 d . . .
H41 H 0.2543 0.3110 0.0053 0.038 Uiso 1 1 calc R . .
C42 C 0.3133(4) 0.2501(7) 0.0910(4) 0.0286(16) Uani 1 1 d . . .
C43 C 0.3540(4) 0.2839(7) 0.1496(3) 0.0234(15) Uani 1 1 d . . .
H43 H 0.3734 0.2205 0.1800 0.028 Uiso 1 1 calc R . .
C44 C 0.3667(3) 0.4131(6) 0.1640(3) 0.0159(13) Uani 1 1 d . . .
