#------------------------------------------------------------------------------
#$Date: 2015-09-06 01:17:57 +0300 (Sun, 06 Sep 2015) $
#$Revision: 154620 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/35/4343522.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_4343522
loop_
_publ_author_name
'Lo, Warrick K. C.'
'Huff, Gregory S.'
'Preston, Dan'
'McMorran, David A.'
'Giles, Gregory I.'
'Gordon, Keith C.'
'Crowley, James D.'
_publ_section_title
;
 A Dinuclear Platinum(II) N4Py Complex: An Unexpected Coordination Mode
 For N4Py.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6671
_journal_page_last               6673
_journal_paper_doi               10.1021/acs.inorgchem.5b01032
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C13 H13 Cl F3 N3 O3 Pt S'
_chemical_formula_weight         578.86
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 97.794(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.4467(4)
_cell_length_b                   7.1520(2)
_cell_length_c                   17.9404(2)
_cell_measurement_reflns_used    25022
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      76.6830
_cell_measurement_theta_min      3.2220
_cell_volume                     3362.02(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 5.1725
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39060
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         77.021
_diffrn_reflns_theta_min         3.373
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    18.730
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.584
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.287
_exptl_crystal_description       rod
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.801
_refine_diff_density_min         -3.407
_refine_diff_density_rms         0.354
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.399
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3522
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.397
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0630
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0352P)²+268.2628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1663
_refine_ls_wR_factor_ref         0.1779
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3499
_reflns_number_total             3522
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b01032_si_002.cif
_cod_data_source_block           WKLP712A
_cod_depositor_comments
'Adding full bibliography for 4343521--4343523.cif.'
_cod_database_code               4343522
_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           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -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
C1 C 0.4210(5) 0.148(2) 0.4472(8) 0.028(3) Uani 1 1 d . .
H1 H 0.4167 0.1398 0.4977 0.034 Uiso 1 1 calc R U
C2 C 0.3810(6) 0.104(2) 0.3934(9) 0.030(3) Uani 1 1 d . .
H2 H 0.3501 0.0637 0.4071 0.036 Uiso 1 1 calc R U
C3 C 0.3873(5) 0.120(2) 0.3182(9) 0.031(3) Uani 1 1 d . .
H3 H 0.3604 0.0929 0.2807 0.037 Uiso 1 1 calc R U
C4 C 0.4336(5) 0.1760(19) 0.2997(7) 0.023(3) Uani 1 1 d . .
H4 H 0.4383 0.1852 0.2494 0.027 Uiso 1 1 calc R U
C5 C 0.4737(5) 0.2194(19) 0.3560(7) 0.021(3) Uani 1 1 d . .
C6 C 0.5253(5) 0.278(2) 0.3396(8) 0.028(3) Uani 1 1 d . U
H6A H 0.5377 0.1852 0.3069 0.034 Uiso 1 1 calc R U
H6B H 0.5220 0.3954 0.3125 0.034 Uiso 1 1 calc R U
C7 C 0.6063(6) 0.400(3) 0.4140(8) 0.036(3) Uani 1 1 d . U
H7A H 0.5996 0.5243 0.3936 0.043 Uiso 1 1 calc R U
H7B H 0.6306 0.3405 0.3857 0.043 Uiso 1 1 calc R U
C8 C 0.6301(5) 0.417(2) 0.4951(7) 0.025(3) Uani 1 1 d . .
C9 C 0.6788(5) 0.482(2) 0.5156(8) 0.031(3) Uani 1 1 d . .
H9 H 0.6990 0.5168 0.4792 0.037 Uiso 1 1 calc R U
C10 C 0.6972(6) 0.497(3) 0.5913(9) 0.040(4) Uani 1 1 d . .
H10 H 0.7300 0.5406 0.6066 0.047 Uiso 1 1 calc R U
C11 C 0.6669(7) 0.446(3) 0.6432(9) 0.042(4) Uani 1 1 d . .
H11 H 0.6793 0.4511 0.6942 0.051 Uiso 1 1 calc R U
C12 C 0.6186(7) 0.387(3) 0.6205(9) 0.042(4) Uani 1 1 d . .
H12 H 0.5978 0.3581 0.6567 0.051 Uiso 1 1 calc R U
C13 C 0.2762(6) -0.018(2) 0.6315(9) 0.034(3) Uani 1 1 d . .
N1 N 0.4665(4) 0.2036(16) 0.4288(6) 0.021(2) Uani 1 1 d . .
N2 N 0.5616(6) 0.299(2) 0.4039(9) 0.047(4) Uani 1 1 d . U
H2A H 0.5766 0.1737 0.4045 0.056 Uiso 1 1 calc R U
N3 N 0.5996(4) 0.3686(16) 0.5470(6) 0.021(2) Uani 1 1 d . .
O1 O 0.3529(5) 0.034(3) 0.5612(6) 0.067(5) Uani 1 1 d . .
O2 O 0.3698(4) -0.009(2) 0.6954(6) 0.046(3) Uani 1 1 d . .
O3 O 0.3291(7) 0.274(2) 0.6460(9) 0.068(4) Uani 1 1 d . .
F1 F 0.2798(5) -0.198(2) 0.6240(11) 0.092(5) Uani 1 1 d . .
F2 F 0.2441(4) 0.045(3) 0.5755(6) 0.079(5) Uani 1 1 d . .
F3 F 0.2561(3) 0.0093(19) 0.6940(5) 0.053(3) Uani 1 1 d . .
S3 S 0.33954(15) 0.0822(7) 0.6345(2) 0.0387(10) Uani 1 1 d . .
Cl1 Cl 0.49581(13) 0.2415(4) 0.61208(16) 0.0247(7) Uani 1 1 d . .
Pt1 Pt 0.52970(2) 0.27891(8) 0.50010(3) 0.02107(19) Uani 1 1 d . .
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'
O O 0.0492 0.0322 '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'
S S 0.3331 0.5567 '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'
Pt Pt -4.5932 6.9264 '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
N1 C1 C2 121.7(13)
C1 C2 C3 118.9(13)
C4 C3 C2 119.3(14)
C3 C4 C5 120.4(13)
N1 C5 C4 119.2(12)
N1 C5 C6 117.8(12)
C4 C5 C6 123.0(12)
N2 C6 C5 114.2(12)
N2 C7 C8 114.1(13)
N3 C8 C9 121.8(13)
N3 C8 C7 115.6(12)
C9 C8 C7 122.5(13)
C8 C9 C10 118.7(14)
C11 C10 C9 119.5(15)
C12 C11 C10 119.9(15)
C11 C12 N3 122.2(16)
F1 C13 F2 108.2(17)
F1 C13 F3 106.3(15)
F2 C13 F3 108.0(13)
F1 C13 S3 108.3(12)
F2 C13 S3 112.6(12)
F3 C13 S3 113.1(11)
C5 N1 C1 120.6(12)
C5 N1 Pt1 112.0(9)
C1 N1 Pt1 127.4(9)
C7 N2 C6 130.2(15)
C7 N2 Pt1 112.0(11)
C6 N2 Pt1 111.9(10)
C12 N3 C8 117.9(13)
C12 N3 Pt1 129.1(11)
C8 N3 Pt1 112.9(9)
O3 S3 O2 115.4(9)
O3 S3 O1 116.1(10)
O2 S3 O1 114.1(9)
O3 S3 C13 100.9(9)
O2 S3 C13 105.2(8)
O1 S3 C13 102.5(8)
N2 Pt1 N3 82.5(5)
N2 Pt1 N1 83.4(5)
N3 Pt1 N1 165.7(4)
N2 Pt1 Cl1 176.9(5)
N3 Pt1 Cl1 96.6(3)
N1 Pt1 Cl1 97.6(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 N1 1.351(17)
C1 C2 1.37(2)
C2 C3 1.39(2)
C3 C4 1.37(2)
C4 C5 1.397(19)
C5 N1 1.350(16)
C5 C6 1.492(19)
C6 N2 1.41(2)
C7 N2 1.37(2)
C7 C8 1.51(2)
C8 N3 1.355(17)
C8 C9 1.37(2)
C9 C10 1.38(2)
C10 C11 1.36(2)
C11 C12 1.35(2)
C12 N3 1.353(18)
C13 F1 1.30(2)
C13 F2 1.304(19)
C13 F3 1.318(18)
C13 S3 1.817(15)
N1 Pt1 2.034(11)
N2 Pt1 2.027(15)
N3 Pt1 2.029(11)
O1 S3 1.449(12)
O2 S3 1.421(13)
O3 S3 1.421(17)
Cl1 Pt1 2.324(3)
