#------------------------------------------------------------------------------
#$Date: 2015-10-09 12:03:41 +0300 (Fri, 09 Oct 2015) $
#$Revision: 161408 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/59/7035983.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_7035983
loop_
_publ_author_name
'Aghakhanpour, Reza Babadi'
'Nabavizadeh, S. Masoud'
'Rashidi, Mehdi'
'Kubicki, Maciej'
_publ_section_title
;
 Luminescence properties of some monomeric and dimeric cycloplatinated(ii)
 complexes containing biphosphine ligands.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15829
_journal_page_last               15842
_journal_paper_doi               10.1039/c5dt02450a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C48 H20 Cl2 F20 N2 P2 Pt2'
_chemical_formula_sum            'C48 H20 Cl2 F20 N2 P2 Pt2'
_chemical_formula_weight         1527.68
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-07-24 deposited with the CCDC.
2015-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.410(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2534(5)
_cell_length_b                   20.9469(6)
_cell_length_c                   14.8092(4)
_cell_measurement_reflns_used    12438
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      75.5671
_cell_measurement_theta_min      3.4230
_cell_volume                     4662.4(2)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction (2009))'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction (2009))'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction (2009))'
_computing_molecular_graphics
; 
SHELXTL (Sheldrick, 2008), Mercury (Macrae et al., 2008)
;
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.5357
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       '/w scan'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17640
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         75.743
_diffrn_reflns_theta_min         3.619
_exptl_absorpt_coefficient_mu    13.871
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21t (release 14-08-2012 CrysAlis171 .NET)
(compiled Aug 14 2012,18:12:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.176
_exptl_crystal_description       prism
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0188
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0394P)²+2.3379P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0573
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4478
_reflns_number_total             4741
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt02450a2.cif
_cod_data_source_block           5b
_cod_depositor_comments
'Adding full bibliography for 7035981--7035984.cif.'
_cod_database_code               7035983
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Pt1 Pt 0.94618(2) 0.18623(2) 0.06211(2) 0.04251(5) Uani 1 1 d . .
Cl1 Cl 0.82148(5) 0.24484(4) -0.06586(6) 0.0682(2) Uani 1 1 d . .
N1 N 0.87830(16) 0.10016(11) 0.01868(17) 0.0499(5) Uani 1 1 d . .
C2 C 0.7908(2) 0.09386(16) -0.0493(2) 0.0603(7) Uani 1 1 d . .
H2 H 0.7562 0.1303 -0.0762 0.072 Uiso 1 1 calc R U
C3 C 0.7514(2) 0.03502(18) -0.0799(3) 0.0707(9) Uani 1 1 d . .
H3 H 0.6907 0.0316 -0.1259 0.085 Uiso 1 1 calc R U
C4 C 0.8025(3) -0.01829(19) -0.0418(3) 0.0806(11) Uani 1 1 d . .
H4 H 0.7773 -0.0585 -0.0636 0.097 Uiso 1 1 calc R U
C5 C 0.8915(3) -0.01259(16) 0.0287(3) 0.0723(9) Uani 1 1 d . .
H5 H 0.9266 -0.0489 0.0549 0.087 Uiso 1 1 calc R U
C6 C 0.9287(2) 0.04767(14) 0.0609(2) 0.0535(6) Uani 1 1 d . .
C7 C 1.02019(19) 0.06194(13) 0.1406(2) 0.0511(6) Uani 1 1 d . .
C8 C 1.0809(2) 0.01426(16) 0.1981(3) 0.0684(8) Uani 1 1 d . .
H8 H 1.0649 -0.0284 0.1825 0.082 Uiso 1 1 calc R U
C9 C 1.1640(2) 0.02954(17) 0.2771(3) 0.0702(9) Uani 1 1 d . .
H9 H 1.2045 -0.0025 0.3145 0.084 Uiso 1 1 calc R U
C10 C 1.1868(2) 0.09294(15) 0.3008(2) 0.0596(7) Uani 1 1 d . .
H10 H 1.2425 0.1037 0.3555 0.072 Uiso 1 1 calc R U
C11 C 1.12732(18) 0.14062(14) 0.2436(2) 0.0497(6) Uani 1 1 d . .
H11 H 1.1442 0.1830 0.2607 0.060 Uiso 1 1 calc R U
C12 C 1.04268(17) 0.12717(12) 0.1610(2) 0.0446(5) Uani 1 1 d . .
P13 P 1.02641(4) 0.27394(3) 0.11845(5) 0.04177(13) Uani 1 1 d . .
C14 C 1.13859(17) 0.27367(12) 0.13237(19) 0.0457(5) Uani 1 1 d . .
C15 C 1.17010(19) 0.22565(13) 0.0937(2) 0.0496(6) Uani 1 1 d . .
F15 F 1.11693(13) 0.17862(8) 0.03504(15) 0.0620(4) Uani 1 1 d . .
C16 C 1.2561(2) 0.22493(15) 0.1105(2) 0.0565(7) Uani 1 1 d . .
F16 F 1.28230(15) 0.17765(9) 0.07102(18) 0.0717(5) Uani 1 1 d . .
C17 C 1.3137(2) 0.27342(17) 0.1659(3) 0.0614(7) Uani 1 1 d . .
F17 F 1.39622(13) 0.27262(12) 0.1808(2) 0.0890(6) Uani 1 1 d . .
C18 C 1.2843(2) 0.32298(15) 0.2015(3) 0.0616(8) Uani 1 1 d . .
F18 F 1.33919(14) 0.37082(11) 0.2537(2) 0.0871(6) Uani 1 1 d . .
C19 C 1.1980(2) 0.32287(13) 0.1836(2) 0.0505(6) Uani 1 1 d . .
F19 F 1.17209(12) 0.37336(8) 0.21808(15) 0.0635(4) Uani 1 1 d . .
C20 C 0.98184(17) 0.34395(13) 0.0321(2) 0.0481(6) Uani 1 1 d . .
C21 C 0.9703(2) 0.33767(16) -0.0667(2) 0.0596(7) Uani 1 1 d . .
F21 F 0.99446(16) 0.28315(10) -0.09381(14) 0.0765(5) Uani 1 1 d . .
C22 C 0.9340(2) 0.38512(19) -0.1404(2) 0.0681(9) Uani 1 1 d . .
F22 F 0.92248(18) 0.37600(14) -0.23574(15) 0.0998(8) Uani 1 1 d . .
C23 C 0.9094(2) 0.44167(16) -0.1153(3) 0.0655(8) Uani 1 1 d . .
F23 F 0.87641(15) 0.48866(11) -0.18487(18) 0.0945(7) Uani 1 1 d . .
C24 C 0.91955(19) 0.45040(14) -0.0190(3) 0.0585(7) Uani 1 1 d . .
F24 F 0.89587(14) 0.50554(9) 0.00614(19) 0.0787(6) Uani 1 1 d . .
C25 C 0.95644(18) 0.40207(14) 0.0541(2) 0.0507(6) Uani 1 1 d . .
F25 F 0.96621(13) 0.41445(8) 0.14744(14) 0.0645(4) Uani 1 1 d . .
C26 C 1.04351(17) 0.29510(13) 0.24775(19) 0.0453(5) Uani 1 1 d . .
H26A H 1.0846 0.2649 0.2982 0.054 Uiso 1 1 calc R U
H26B H 1.0704 0.3371 0.2665 0.054 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
C12 Pt1 N1 80.24(10) .
C12 Pt1 P13 95.49(8) .
N1 Pt1 P13 175.66(7) .
C12 Pt1 Cl1 172.95(8) .
N1 Pt1 Cl1 92.82(7) .
P13 Pt1 Cl1 91.46(2) .
C2 N1 C6 119.8(3) .
C2 N1 Pt1 124.9(2) .
C6 N1 Pt1 115.30(18) .
N1 C2 C3 121.7(3) .
N1 C2 H2 119.1 .
C3 C2 H2 119.1 .
C4 C3 C2 119.0(3) .
C4 C3 H3 120.5 .
C2 C3 H3 120.5 .
C3 C4 C5 119.9(3) .
C3 C4 H4 120.0 .
C5 C4 H4 120.0 .
C4 C5 C6 119.7(3) .
C4 C5 H5 120.2 .
C6 C5 H5 120.2 .
N1 C6 C5 119.8(3) .
N1 C6 C7 113.7(2) .
C5 C6 C7 126.5(3) .
C8 C7 C12 121.2(3) .
C8 C7 C6 122.3(3) .
C12 C7 C6 116.4(2) .
C9 C8 C7 120.7(3) .
C9 C8 H8 119.6 .
C7 C8 H8 119.6 .
C8 C9 C10 119.3(3) .
C8 C9 H9 120.3 .
C10 C9 H9 120.3 .
C9 C10 C11 120.3(3) .
C9 C10 H10 119.8 .
C11 C10 H10 119.8 .
C10 C11 C12 122.2(3) .
C10 C11 H11 118.9 .
C12 C11 H11 118.9 .
C11 C12 C7 116.2(2) .
C11 C12 Pt1 130.4(2) .
C7 C12 Pt1 113.40(19) .
C26 P13 C14 105.13(12) .
C26 P13 C20 109.17(12) .
C14 P13 C20 97.88(12) .
C26 P13 Pt1 110.14(9) .
C14 P13 Pt1 118.03(8) .
C20 P13 Pt1 115.43(9) .
C19 C14 C15 115.4(2) .
C19 C14 P13 120.8(2) .
C15 C14 P13 123.8(2) .
F15 C15 C16 116.4(3) .
F15 C15 C14 121.2(2) .
C16 C15 C14 122.4(3) .
F16 C16 C17 120.5(3) .
F16 C16 C15 119.6(3) .
C17 C16 C15 119.9(3) .
F17 C17 C18 121.0(3) .
F17 C17 C16 119.4(3) .
C18 C17 C16 119.6(3) .
F18 C18 C17 120.0(3) .
F18 C18 C19 120.4(3) .
C17 C18 C19 119.6(3) .
F19 C19 C18 117.1(3) .
F19 C19 C14 119.9(3) .
C18 C19 C14 123.0(3) .
C21 C20 C25 115.8(3) .
C21 C20 P13 116.9(2) .
C25 C20 P13 127.3(2) .
F21 C21 C22 117.6(3) .
F21 C21 C20 119.5(3) .
C22 C21 C20 122.9(3) .
F22 C22 C23 120.3(3) .
F22 C22 C21 120.4(4) .
C23 C22 C21 119.3(3) .
F23 C23 C24 119.8(3) .
F23 C23 C22 120.0(3) .
C24 C23 C22 120.2(3) .
F24 C24 C23 120.5(3) .
F24 C24 C25 119.9(3) .
C23 C24 C25 119.6(3) .
F25 C25 C20 121.4(2) .
F25 C25 C24 116.3(3) .
C20 C25 C24 122.3(3) .
C26 C26 P13 112.6(2) 2_755
C26 C26 H26A 109.1 2_755
P13 C26 H26A 109.1 .
C26 C26 H26B 109.1 2_755
P13 C26 H26B 109.1 .
H26A C26 H26B 107.8 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C12 2.013(3) .
Pt1 N1 2.073(2) .
Pt1 P13 2.2029(6) .
Pt1 Cl1 2.3923(7) .
N1 C2 1.349(4) .
N1 C6 1.350(4) .
C2 C3 1.372(5) .
C2 H2 0.9300 .
C3 C4 1.362(6) .
C3 H3 0.9300 .
C4 C5 1.374(5) .
C4 H4 0.9300 .
C5 C6 1.390(4) .
C5 H5 0.9300 .
C6 C7 1.464(4) .
C7 C8 1.394(4) .
C7 C12 1.412(4) .
C8 C9 1.371(5) .
C8 H8 0.9300 .
C9 C10 1.381(5) .
C9 H9 0.9300 .
C10 C11 1.384(4) .
C10 H10 0.9300 .
C11 C12 1.398(4) .
C11 H11 0.9300 .
P13 C26 1.843(3) .
P13 C14 1.843(3) .
P13 C20 1.847(3) .
C14 C19 1.387(4) .
C14 C15 1.393(4) .
C15 F15 1.336(3) .
C15 C16 1.378(4) .
C16 F16 1.337(3) .
C16 C17 1.375(5) .
C17 F17 1.330(3) .
C17 C18 1.370(5) .
C18 F18 1.334(4) .
C18 C19 1.378(4) .
C19 F19 1.343(3) .
C20 C21 1.382(4) .
C20 C25 1.386(4) .
C21 F21 1.343(4) .
C21 C22 1.379(4) .
C22 F22 1.339(4) .
C22 C23 1.369(5) .
C23 F23 1.333(3) .
C23 C24 1.362(5) .
C24 F24 1.337(4) .
C24 C25 1.388(4) .
C25 F25 1.333(3) .
C26 C26 1.536(5) 2_755
C26 H26A 0.9700 .
C26 H26B 0.9700 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C6 N1 C2 C3 -2.2(5) .
Pt1 N1 C2 C3 175.4(2) .
N1 C2 C3 C4 -1.2(5) .
C2 C3 C4 C5 2.2(6) .
C3 C4 C5 C6 0.0(6) .
C2 N1 C6 C5 4.4(4) .
Pt1 N1 C6 C5 -173.4(2) .
C2 N1 C6 C7 -174.4(3) .
Pt1 N1 C6 C7 7.8(3) .
C4 C5 C6 N1 -3.4(5) .
C4 C5 C6 C7 175.2(3) .
N1 C6 C7 C8 175.7(3) .
C5 C6 C7 C8 -2.9(5) .
N1 C6 C7 C12 -0.7(4) .
C5 C6 C7 C12 -179.3(3) .
C12 C7 C8 C9 1.0(5) .
C6 C7 C8 C9 -175.3(3) .
C7 C8 C9 C10 1.0(5) .
C8 C9 C10 C11 -1.6(5) .
C9 C10 C11 C12 0.3(5) .
C10 C11 C12 C7 1.6(4) .
C10 C11 C12 Pt1 -177.0(2) .
C8 C7 C12 C11 -2.2(4) .
C6 C7 C12 C11 174.3(2) .
C8 C7 C12 Pt1 176.6(2) .
C6 C7 C12 Pt1 -6.9(3) .
C26 P13 C14 C19 -45.7(2) .
C20 P13 C14 C19 66.7(2) .
Pt1 P13 C14 C19 -168.97(18) .
C26 P13 C14 C15 134.3(2) .
C20 P13 C14 C15 -113.3(2) .
Pt1 P13 C14 C15 11.1(2) .
C19 C14 C15 F15 -174.0(2) .
P13 C14 C15 F15 6.0(4) .
C19 C14 C15 C16 3.8(4) .
P13 C14 C15 C16 -176.2(2) .
F15 C15 C16 F16 -1.8(4) .
C14 C15 C16 F16 -179.8(2) .
F15 C15 C16 C17 176.9(3) .
C14 C15 C16 C17 -1.1(4) .
F16 C16 C17 F17 -0.7(4) .
C15 C16 C17 F17 -179.3(3) .
F16 C16 C17 C18 176.9(3) .
C15 C16 C17 C18 -1.7(5) .
F17 C17 C18 F18 -1.2(5) .
C16 C17 C18 F18 -178.8(3) .
F17 C17 C18 C19 179.1(3) .
C16 C17 C18 C19 1.5(5) .
F18 C18 C19 F19 1.8(4) .
C17 C18 C19 F19 -178.5(3) .
F18 C18 C19 C14 -178.2(3) .
C17 C18 C19 C14 1.5(5) .
C15 C14 C19 F19 175.9(2) .
P13 C14 C19 F19 -4.1(4) .
C15 C14 C19 C18 -4.1(4) .
P13 C14 C19 C18 175.9(2) .
C26 P13 C20 C21 176.0(2) .
C14 P13 C20 C21 67.0(3) .
Pt1 P13 C20 C21 -59.3(3) .
C26 P13 C20 C25 -5.6(3) .
C14 P13 C20 C25 -114.7(3) .
Pt1 P13 C20 C25 119.0(2) .
C25 C20 C21 F21 179.0(3) .
P13 C20 C21 F21 -2.5(4) .
C25 C20 C21 C22 -1.5(5) .
P13 C20 C21 C22 177.1(3) .
F21 C21 C22 F22 1.0(5) .
C20 C21 C22 F22 -178.6(3) .
F21 C21 C22 C23 -179.2(3) .
C20 C21 C22 C23 1.2(5) .
F22 C22 C23 F23 -2.0(5) .
C21 C22 C23 F23 178.2(3) .
F22 C22 C23 C24 178.7(3) .
C21 C22 C23 C24 -1.1(5) .
F23 C23 C24 F24 0.6(4) .
C22 C23 C24 F24 179.9(3) .
F23 C23 C24 C25 -178.1(3) .
C22 C23 C24 C25 1.2(5) .
C21 C20 C25 F25 -178.5(3) .
P13 C20 C25 F25 3.2(4) .
C21 C20 C25 C24 1.6(4) .
P13 C20 C25 C24 -176.7(2) .
F24 C24 C25 F25 -0.2(4) .
C23 C24 C25 F25 178.5(3) .
F24 C24 C25 C20 179.8(3) .
C23 C24 C25 C20 -1.6(4) .
C14 P13 C26 C26 -177.73(10) 2_755
C20 P13 C26 C26 78.13(12) 2_755
Pt1 P13 C26 C26 -49.59(10) 2_755
