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#$Date: 2020-10-28 01:20:21 +0200 (Wed, 28 Oct 2020) $
#$Revision: 258615 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/36/4003699.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_4003699
loop_
_publ_author_name
'Liu, Sumeng'
'Zhang, Zhejun'
'Gray, Danielle'
'Zhu, Lingyang'
'Abelson, John R.'
'Girolami, Gregory S.'
_publ_section_title
;
 Platinum ω-Alkenyl Compounds as Chemical Vapor Deposition Precursors:
 Synthesis and Characterization of Pt[CH2CMe2CH2CH═CH2]2 and the
 Impact of Ligand Design on the Deposition Process
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c03226
_journal_year                    2020
_chemical_formula_sum            'C16 H30 Pt'
_chemical_formula_weight         417.49
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 95.364(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.0482(4)
_cell_length_b                   13.5208(8)
_cell_length_c                   19.2871(12)
_cell_measurement_reflns_used    9685
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      56.689
_cell_measurement_theta_min      6.026
_cell_volume                     1570.32(17)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture, Photon 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0118
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35335
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.357
_diffrn_reflns_theta_min         3.013
_exptl_absorpt_coefficient_mu    8.916
_exptl_absorpt_correction_T_max  0.5351
_exptl_absorpt_correction_T_min  0.0663
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SADABS V2014/4 (Krause et al., 2015)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_description       Prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.542
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.144
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.00494(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1952
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.209
_refine_ls_R_factor_all          0.0119
_refine_ls_R_factor_gt           0.0118
_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)+(0.0163P)²+1.5129P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0303
_refine_ls_wR_factor_ref         0.0304
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1941
_reflns_number_total             1952
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm0c03226_si_002.cif
_cod_data_source_block           mo_dd12b_0m
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4003699
_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.
;
_shelx_estimated_absorpt_t_min   0.086
_shelx_estimated_absorpt_t_max   0.360
_shelxl_version_number           2014/6
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.5000 0.78674(2) 0.7500 0.01095(5) Uani 1 2 d S T P . .
C1 C 0.3707(3) 0.67641(13) 0.80934(9) 0.0150(3) Uani 1 1 d . . . . .
H1A H 0.2080 0.6857 0.8080 0.018 Uiso 1 1 calc R U . . .
H1B H 0.3974 0.6116 0.7877 0.018 Uiso 1 1 calc R U . . .
C2 C 0.4682(3) 0.67360(13) 0.88585(9) 0.0144(3) Uani 1 1 d . . . . .
C3 C 0.7187(3) 0.65287(15) 0.89040(10) 0.0200(4) Uani 1 1 d . . . . .
H3A H 0.7782 0.6501 0.9394 0.030 Uiso 1 1 calc R U . . .
H3B H 0.7930 0.7058 0.8668 0.030 Uiso 1 1 calc R U . . .
H3C H 0.7448 0.5895 0.8679 0.030 Uiso 1 1 calc R U . . .
C4 C 0.3575(3) 0.58880(14) 0.92287(10) 0.0207(4) Uani 1 1 d . . . . .
H4A H 0.1970 0.6004 0.9207 0.031 Uiso 1 1 calc R U . . .
H4B H 0.4189 0.5859 0.9717 0.031 Uiso 1 1 calc R U . . .
H4C H 0.3859 0.5260 0.8999 0.031 Uiso 1 1 calc R U . . .
C5 C 0.4211(3) 0.76946(14) 0.92521(10) 0.0171(3) Uani 1 1 d . . . . .
H5A H 0.2588 0.7810 0.9200 0.021 Uiso 1 1 calc R U . . .
H5B H 0.4652 0.7585 0.9754 0.021 Uiso 1 1 calc R U . . .
C6 C 0.5354(3) 0.86382(14) 0.90315(10) 0.0186(3) Uani 1 1 d . . . . .
H6A H 0.5134 0.9158 0.9380 0.022 Uiso 1 1 calc R U . . .
H6B H 0.6969 0.8507 0.9050 0.022 Uiso 1 1 calc R U . . .
C7 C 0.4602(3) 0.90437(13) 0.83207(10) 0.0166(3) Uani 1 1 d D . . . .
H7 H 0.546(4) 0.9621(12) 0.8172(13) 0.020 Uiso 1 1 d D U . . .
C8 C 0.2566(3) 0.88840(14) 0.79611(10) 0.0196(4) Uani 1 1 d D . . . .
H8A H 0.147(3) 0.8446(16) 0.8161(13) 0.024 Uiso 1 1 d D U . . .
H8B H 0.200(4) 0.9326(16) 0.7577(10) 0.024 Uiso 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Pt Pt -1.7033 8.3905 '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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 C1 88.18(10) 2_656 . ?
C1 Pt1 C8 85.83(7) 2_656 2_656 ?
C1 Pt1 C8 161.39(8) . 2_656 ?
C1 Pt1 C8 161.39(8) 2_656 . ?
C1 Pt1 C8 85.83(7) . . ?
C8 Pt1 C8 104.95(10) 2_656 . ?
C1 Pt1 C7 92.81(7) 2_656 2_656 ?
C1 Pt1 C7 163.00(7) . 2_656 ?
C8 Pt1 C7 35.29(7) 2_656 2_656 ?
C8 Pt1 C7 87.92(7) . 2_656 ?
C1 Pt1 C7 163.00(7) 2_656 . ?
C1 Pt1 C7 92.81(7) . . ?
C8 Pt1 C7 87.92(7) 2_656 . ?
C8 Pt1 C7 35.29(7) . . ?
C7 Pt1 C7 91.17(9) 2_656 . ?
C2 C1 Pt1 114.60(12) . . ?
C2 C1 H1A 108.6 . . ?
Pt1 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
Pt1 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
C3 C2 C4 107.92(15) . . ?
C3 C2 C1 110.31(15) . . ?
C4 C2 C1 108.65(14) . . ?
C3 C2 C5 110.60(15) . . ?
C4 C2 C5 106.86(15) . . ?
C1 C2 C5 112.33(15) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C2 117.06(16) . . ?
C6 C5 H5A 108.0 . . ?
C2 C5 H5A 108.0 . . ?
C6 C5 H5B 108.0 . . ?
C2 C5 H5B 108.0 . . ?
H5A C5 H5B 107.3 . . ?
C7 C6 C5 116.78(16) . . ?
C7 C6 H6A 108.1 . . ?
C5 C6 H6A 108.1 . . ?
C7 C6 H6B 108.1 . . ?
C5 C6 H6B 108.1 . . ?
H6A C6 H6B 107.3 . . ?
C8 C7 C6 125.64(17) . . ?
C8 C7 Pt1 71.73(11) . . ?
C6 C7 Pt1 109.66(12) . . ?
C8 C7 H7 116.4(15) . . ?
C6 C7 H7 115.3(15) . . ?
Pt1 C7 H7 104.9(14) . . ?
C7 C8 Pt1 72.98(11) . . ?
C7 C8 H8A 119.8(16) . . ?
Pt1 C8 H8A 105.7(15) . . ?
C7 C8 H8B 121.1(16) . . ?
Pt1 C8 H8B 105.5(15) . . ?
H8A C8 H8B 117(2) . . ?
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 C1 2.0771(17) 2_656 ?
Pt1 C1 2.0771(18) . ?
Pt1 C8 2.2567(19) 2_656 ?
Pt1 C8 2.2567(18) . ?
Pt1 C7 2.2724(17) 2_656 ?
Pt1 C7 2.2725(17) . ?
C1 C2 1.537(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.535(2) . ?
C2 C4 1.537(2) . ?
C2 C5 1.542(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.530(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.507(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.373(3) . ?
C7 H7 0.992(10) . ?
C8 H8A 0.991(10) . ?
C8 H8B 0.988(10) . ?
