# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mwd0006
_database_code_depnum_ccdc_archive 'CCDC 1987551'
loop_
_audit_author_name
_audit_author_address
'Marcus Drover'
;The University of Windsor
Canada
;
_audit_update_record             
;
2020-03-02 deposited with the CCDC.	2020-05-08 downloaded from the CCDC.
;
_audit_creation_date             2020-03-02
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        Pt(tape)(CH3)2
_chemical_formula_moiety         'C16 H30 P2 Pt'
_chemical_formula_sum            'C16 H30 P2 Pt'
_chemical_formula_weight         479.43
_chemical_melting_point          ?
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'
P P 0.2955 0.4335 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   9.1592(3)
_cell_length_b                   15.1831(5)
_cell_length_c                   14.3006(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.6490(10)
_cell_angle_gamma                90
_cell_volume                     1932.55(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9388
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      68.490
_cell_measurement_theta_min      5.762
_shelx_estimated_absorpt_T_max   0.266
_shelx_estimated_absorpt_T_min   0.137
_exptl_absorpt_coefficient_mu    15.031
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016) was used for absorption correction. wR2(int) was 0.1341 before and 0.0698 after correction. The Ratio of minimum to maximum transmission is 0.5776. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21875
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.633
_diffrn_reflns_theta_min         5.762
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1733
_reflns_number_total             1787
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1787
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0172
_refine_ls_restrained_S_all      1.171
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0252P)²+1.6393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0443
_refine_ls_wR_factor_ref         0.0448
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7)
2.c X=CH2 refined with riding coordinates:
 C5(H5A,H5B), C8(H8A,H8B)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.500000 0.77618(2) 0.250000 0.02170(7) Uani 1 2 d S T P . .
P1 P 0.34627(7) 0.66801(5) 0.27597(5) 0.02439(15) Uani 1 1 d . . . . .
C1 C 0.6443(4) 0.8767(2) 0.2253(3) 0.0443(8) Uani 1 1 d . . . . .
H1A H 0.649289 0.923247 0.273428 0.066 Uiso 1 1 calc GR . . . .
H1B H 0.605806 0.901199 0.160825 0.066 Uiso 1 1 calc GR . . . .
H1C H 0.744940 0.852412 0.230239 0.066 Uiso 1 1 calc GR . . . .
C2 C 0.4439(3) 0.56156(18) 0.2822(2) 0.0289(6) Uani 1 1 d . . . . .
H2A H 0.497837 0.549679 0.349586 0.035 Uiso 1 1 calc R . . . .
H2B H 0.369261 0.514032 0.261473 0.035 Uiso 1 1 calc R . . . .
C3 C 0.2776(3) 0.6695(3) 0.3868(2) 0.0394(7) Uani 1 1 d . . . . .
H3A H 0.203448 0.717580 0.382954 0.047 Uiso 1 1 calc R . . . .
H3B H 0.226141 0.613118 0.392774 0.047 Uiso 1 1 calc R . . . .
C4 C 0.4026(4) 0.6825(2) 0.4736(2) 0.0417(7) Uani 1 1 d . . . . .
H4 H 0.455486 0.736768 0.479019 0.050 Uiso 1 1 calc R . . . .
C5 C 0.4450(5) 0.6254(3) 0.5424(3) 0.0605(10) Uani 1 1 d . . . . .
H5A H 0.394942 0.570318 0.539583 0.073 Uiso 1 1 calc R . . . .
H5B H 0.526035 0.638771 0.595454 0.073 Uiso 1 1 calc R . . . .
C6 C 0.1700(3) 0.6533(2) 0.1841(2) 0.0375(7) Uani 1 1 d . . . . .
H6A H 0.120577 0.598250 0.197514 0.045 Uiso 1 1 calc R . . . .
H6B H 0.101538 0.702895 0.187879 0.045 Uiso 1 1 calc R . . . .
C7 C 0.1954(4) 0.6490(3) 0.0853(2) 0.0447(9) Uani 1 1 d . . . . .
H7 H 0.237525 0.699438 0.062390 0.054 Uiso 1 1 calc R . . . .
C8 C 0.1646(5) 0.5812(4) 0.0272(3) 0.0667(12) Uani 1 1 d . . . . .
H8A H 0.122363 0.529470 0.047342 0.080 Uiso 1 1 calc R . . . .
H8B H 0.184353 0.583893 -0.035005 0.080 Uiso 1 1 calc R . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt1 0.02295(10) 0.01495(10) 0.02791(10) 0.000 0.00741(7) 0.000
P1 0.0179(3) 0.0230(4) 0.0334(4) 0.0053(3) 0.0085(3) 0.0014(3)
C1 0.049(2) 0.0309(18) 0.053(2) 0.0016(15) 0.0136(16) -0.0175(15)
C2 0.0239(13) 0.0197(14) 0.0422(15) 0.0051(12) 0.0059(12) -0.0015(11)
C3 0.0360(16) 0.0438(19) 0.0444(17) 0.0071(15) 0.0213(14) 0.0048(14)
C4 0.0521(19) 0.0397(19) 0.0390(17) -0.0022(14) 0.0217(15) 0.0004(16)
C5 0.074(3) 0.059(3) 0.046(2) 0.0028(19) 0.0096(19) 0.008(2)
C6 0.0184(13) 0.0410(18) 0.0503(18) 0.0104(14) 0.0027(13) -0.0007(12)
C7 0.0315(16) 0.054(2) 0.0420(18) 0.0172(16) -0.0045(14) -0.0053(15)
C8 0.058(2) 0.087(3) 0.047(2) 0.000(2) -0.0038(19) -0.020(2)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 P1 2.2504(7) . ?
Pt1 P1 2.2505(7) 2_655 ?
Pt1 C1 2.102(3) 2_655 ?
Pt1 C1 2.102(3) . ?
P1 C2 1.839(3) . ?
P1 C3 1.838(3) . ?
P1 C6 1.839(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C2 1.534(6) 2_655 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.489(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.300(5) . ?
C5 H5A 0.9500 . ?
C5 H5B 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.487(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.310(6) . ?
C8 H8A 0.9500 . ?
C8 H8B 0.9500 . ?

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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pt1 P1 86.27(3) . 2_655 ?
C1 Pt1 P1 93.41(11) . 2_655 ?
C1 Pt1 P1 93.41(11) 2_655 . ?
C1 Pt1 P1 179.66(11) . . ?
C1 Pt1 P1 179.66(11) 2_655 2_655 ?
C1 Pt1 C1 86.9(2) . 2_655 ?
C2 P1 Pt1 109.48(9) . . ?
C2 P1 C6 105.21(15) . . ?
C3 P1 Pt1 119.23(12) . . ?
C3 P1 C2 103.29(15) . . ?
C3 P1 C6 101.31(15) . . ?
C6 P1 Pt1 116.68(10) . . ?
Pt1 C1 H1A 109.5 . . ?
Pt1 C1 H1B 109.5 . . ?
Pt1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P1 C2 H2A 109.4 . . ?
P1 C2 H2B 109.4 . . ?
C2 C2 P1 110.96(13) 2_655 . ?
C2 C2 H2A 109.4 2_655 . ?
C2 C2 H2B 109.4 2_655 . ?
H2A C2 H2B 108.0 . . ?
P1 C3 H3A 109.3 . . ?
P1 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 P1 111.6(2) . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C3 C4 H4 117.4 . . ?
C5 C4 C3 125.2(4) . . ?
C5 C4 H4 117.4 . . ?
C4 C5 H5A 120.0 . . ?
C4 C5 H5B 120.0 . . ?
H5A C5 H5B 120.0 . . ?
P1 C6 H6A 109.2 . . ?
P1 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C7 C6 P1 112.1(2) . . ?
C7 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
C6 C7 H7 117.3 . . ?
C8 C7 C6 125.3(4) . . ?
C8 C7 H7 117.3 . . ?
C7 C8 H8A 120.0 . . ?
C7 C8 H8B 120.0 . . ?
H8A C8 H8B 120.0 . . ?

_iucr_refine_instructions_details 
;
TITL mwd0006_a.res in C2/c
    mwd0006.res
    created by SHELXL-2016/6 at 09:17:17 on 02-Mar-2020
REM Old TITL mwd0006 in Cc
REM SHELXT solution in C2/c
REM R1 0.060, Rweak 0.006, Alpha 0.020, Orientation as input
REM Formula found by SHELXT: C16 P2 Pt
CELL 1.54178 9.1592 15.1831 14.3006 90 103.649 90
ZERR 4 0.0003 0.0005 0.0005 0 0.001 0
LATT 7
SYMM -X,+Y,0.5-Z
SFAC C H P Pt
UNIT 64 120 8 4

L.S. 20 0 0
PLAN  10
SIZE 0.12 0.17 0.22
TEMP -103(2)
BOND $H
list 4
fmap 2 53
acta
REM <olex2.extras>
REM <HklSrc "%./mwd0006.hkl">
REM </olex2.extras>

WGHT    0.025200    1.639300
FVAR       0.26050
PT1   4    0.500000    0.776178    0.250000    10.50000    0.02295    0.01495 =
         0.02791    0.00000    0.00741    0.00000
P1    3    0.346272    0.668013    0.275970    11.00000    0.01793    0.02303 =
         0.03340    0.00533    0.00848    0.00141
C1    1    0.644259    0.876669    0.225331    11.00000    0.04940    0.03090 =
         0.05325    0.00162    0.01356   -0.01749
AFIX 137
H1A   2    0.649289    0.923247    0.273428    11.00000   -1.50000
H1B   2    0.605806    0.901199    0.160825    11.00000   -1.50000
H1C   2    0.744940    0.852412    0.230239    11.00000   -1.50000
AFIX   0
C2    1    0.443864    0.561563    0.282227    11.00000    0.02386    0.01968 =
         0.04216    0.00505    0.00587   -0.00150
AFIX  23
H2A   2    0.497837    0.549679    0.349586    11.00000   -1.20000
H2B   2    0.369261    0.514032    0.261473    11.00000   -1.20000
AFIX   0
C3    1    0.277577    0.669463    0.386802    11.00000    0.03599    0.04375 =
         0.04440    0.00710    0.02127    0.00475
AFIX  23
H3A   2    0.203448    0.717580    0.382954    11.00000   -1.20000
H3B   2    0.226141    0.613118    0.392774    11.00000   -1.20000
AFIX   0
C4    1    0.402579    0.682478    0.473550    11.00000    0.05205    0.03969 =
         0.03896   -0.00223    0.02169    0.00037
AFIX  43
H4    2    0.455486    0.736768    0.479019    11.00000   -1.20000
AFIX   0
C5    1    0.444992    0.625399    0.542373    11.00000    0.07438    0.05858 =
         0.04621    0.00279    0.00962    0.00790
AFIX  93
H5A   2    0.394942    0.570318    0.539583    11.00000   -1.20000
H5B   2    0.526035    0.638771    0.595454    11.00000   -1.20000
AFIX   0
C6    1    0.169988    0.653253    0.184091    11.00000    0.01845    0.04096 =
         0.05033    0.01036    0.00273   -0.00068
AFIX  23
H6A   2    0.120577    0.598250    0.197514    11.00000   -1.20000
H6B   2    0.101538    0.702895    0.187879    11.00000   -1.20000
AFIX   0
C7    1    0.195444    0.648964    0.085276    11.00000    0.03151    0.05406 =
         0.04202    0.01723   -0.00452   -0.00526
AFIX  43
H7    2    0.237525    0.699438    0.062390    11.00000   -1.20000
AFIX   0
C8    1    0.164558    0.581240    0.027221    11.00000    0.05784    0.08708 =
         0.04706    0.00001   -0.00380   -0.02047
AFIX  93
H8A   2    0.122363    0.529470    0.047342    11.00000   -1.20000
H8B   2    0.184353    0.583893   -0.035005    11.00000   -1.20000
AFIX   0
HKLF 4




REM  mwd0006_a.res in C2/c
REM R1 =  0.0172 for    1733 Fo > 4sig(Fo)  and  0.0182 for all    1787 data
REM     88 parameters refined using      0 restraints

END  
     
WGHT      0.0252      1.6193 

REM Highest difference peak  0.630,  deepest hole -0.986,  1-sigma level  0.140
Q1    1   0.5363  0.7766  0.3334  11.00000  0.05    0.63
Q2    1   0.3236  0.6950  0.1033  11.00000  0.05    0.31
Q3    1   0.0557  0.5203  0.0790  11.00000  0.05    0.30
Q4    1   0.2000  0.6567 -0.1256  11.00000  0.05    0.29
Q5    1   0.5202  0.7384  0.4180  11.00000  0.05    0.28
Q6    1   0.1199  0.6194 -0.1299  11.00000  0.05    0.28
Q7    1   0.4715  0.8232  0.0952  11.00000  0.05    0.27
Q8    1   0.5336  0.7266  0.3941  11.00000  0.05    0.27
Q9    1   0.3497  0.6247  0.0950  11.00000  0.05    0.27
Q10   1   0.5830  0.8970  0.3592  11.00000  0.05    0.26

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0172 for 1733 Fo > 4sig(Fo) and 0.0182 for all 22353 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 0.63, deepest hole -0.99
  REM Mean Shift 0, Max Shift -0.002.

  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.0182
  REM R1_gt = 0.0172
  REM wR_ref = 0.0448
  REM GOOF = 1.171
  REM Shift_max = -0.002
  REM Shift_mean = 0
  REM Reflections_all = 22353
  REM Reflections_gt = 1733
  REM Parameters = n/a
  REM Hole = -0.99
  REM Peak = 0.63
  REM Flack = n/a

  
;
_olex2_submission_special_instructions 'No special instructions were received'
