#------------------------------------------------------------------------------
#$Date: 2020-10-28 01:21:57 +0200 (Wed, 28 Oct 2020) $
#$Revision: 258619 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/37/4003703.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_4003703
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            'C20 H34 Pt'
_chemical_formula_weight         469.56
_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                 104.9512(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.3933(6)
_cell_length_b                   9.0744(3)
_cell_length_c                   11.3108(4)
_cell_measurement_reflns_used    36320
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.29
_cell_volume                     1823.95(11)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_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  0.0525
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            49603
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.325
_diffrn_reflns_theta_min         2.520
_exptl_absorpt_coefficient_mu    7.687
_exptl_absorpt_correction_T_max  0.5122
_exptl_absorpt_correction_T_min  0.4187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Krause et al., 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_description       plate
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.081
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.037
_refine_diff_density_max         0.525
_refine_diff_density_min         -1.133
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0195
_refine_ls_R_factor_gt           0.0172
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0151P)²+6.4974P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0367
_refine_ls_wR_factor_ref         0.0374
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2174
_reflns_number_total             2275
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm0c03226_si_004.cif
_cod_data_source_block           mo_dd90c_0m
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4003703
_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   0.575
_shelx_estimated_absorpt_t_max   0.764
_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 0.13922(2) 0.7500 0.00979(4) Uani 1 2 d S T P . .
C1 C 0.55010(13) -0.0251(3) 0.8728(2) 0.0123(5) Uani 1 1 d . . . . .
H1A H 0.5546 0.0138 0.9561 0.015 Uiso 1 1 calc R U . . .
H1B H 0.5143 -0.1085 0.8611 0.015 Uiso 1 1 calc R U . . .
C2 C 0.62824(14) -0.0901(3) 0.8715(2) 0.0141(5) Uani 1 1 d . . . . .
C3 C 0.63223(15) -0.1407(3) 0.7444(3) 0.0196(5) Uani 1 1 d . . . . .
H3A H 0.6227 -0.0567 0.6880 0.029 Uiso 1 1 calc R U . . .
H3B H 0.5942 -0.2170 0.7145 0.029 Uiso 1 1 calc R U . . .
H3C H 0.6823 -0.1809 0.7491 0.029 Uiso 1 1 calc R U . . .
C4 C 0.64067(15) -0.2259(3) 0.9564(3) 0.0215(6) Uani 1 1 d . . . . .
H4A H 0.5999 -0.2969 0.9265 0.032 Uiso 1 1 calc R U . . .
H4B H 0.6410 -0.1951 1.0396 0.032 Uiso 1 1 calc R U . . .
H4C H 0.6890 -0.2720 0.9570 0.032 Uiso 1 1 calc R U . . .
C5 C 0.69113(14) 0.0169(3) 0.9262(2) 0.0159(5) Uani 1 1 d . . . . .
H5 H 0.6940 0.0491 1.0072 0.019 Uiso 1 1 calc R U . . .
C6 C 0.74260(15) 0.0712(3) 0.8753(3) 0.0243(6) Uani 1 1 d . . . . .
H6A H 0.7427 0.0433 0.7944 0.029 Uiso 1 1 calc R U . . .
H6B H 0.7794 0.1381 0.9196 0.029 Uiso 1 1 calc R U . . .
C11 C 0.54604(15) 0.4417(3) 0.6560(3) 0.0181(5) Uani 1 1 d . . . . .
H11A H 0.5196 0.5302 0.6749 0.022 Uiso 1 1 calc R U . . .
H11B H 0.5701 0.4682 0.5900 0.022 Uiso 1 1 calc R U . . .
C12 C 0.48873(15) 0.3207(3) 0.6101(2) 0.0153(5) Uani 1 1 d . . . . .
H12 H 0.4939(17) 0.264(4) 0.541(3) 0.018 Uiso 1 1 d . U . . .
C13 C 0.42064(15) 0.3062(3) 0.6393(2) 0.0161(5) Uani 1 1 d . . . . .
H13 H 0.3798 0.2626 0.5725 0.019 Uiso 1 1 calc R U . . .
C14 C 0.39255(15) 0.3977(3) 0.7296(3) 0.0181(5) Uani 1 1 d . . . . .
H14A H 0.3531 0.3415 0.7554 0.022 Uiso 1 1 calc R U . . .
H14B H 0.3690 0.4883 0.6880 0.022 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 0.0033 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 88.59(14) . 2_656 ?
C1 Pt1 C13 164.98(9) . . ?
C1 Pt1 C13 89.96(10) 2_656 . ?
C1 Pt1 C13 89.96(10) . 2_656 ?
C1 Pt1 C13 164.98(9) 2_656 2_656 ?
C13 Pt1 C13 95.22(14) . 2_656 ?
C1 Pt1 C12 159.19(9) . . ?
C1 Pt1 C12 96.33(10) 2_656 . ?
C13 Pt1 C12 35.73(9) . . ?
C13 Pt1 C12 80.06(10) 2_656 . ?
C1 Pt1 C12 96.33(10) . 2_656 ?
C1 Pt1 C12 159.18(9) 2_656 2_656 ?
C13 Pt1 C12 80.06(10) . 2_656 ?
C13 Pt1 C12 35.73(9) 2_656 2_656 ?
C12 Pt1 C12 86.22(14) . 2_656 ?
C2 C1 Pt1 121.01(16) . . ?
C2 C1 H1A 107.1 . . ?
Pt1 C1 H1A 107.1 . . ?
C2 C1 H1B 107.1 . . ?
Pt1 C1 H1B 107.1 . . ?
H1A C1 H1B 106.8 . . ?
C5 C2 C3 111.1(2) . . ?
C5 C2 C4 106.4(2) . . ?
C3 C2 C4 108.0(2) . . ?
C5 C2 C1 111.3(2) . . ?
C3 C2 C1 113.0(2) . . ?
C4 C2 C1 106.6(2) . . ?
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 128.1(3) . . ?
C6 C5 H5 116.0 . . ?
C2 C5 H5 116.0 . . ?
C5 C6 H6A 120.0 . . ?
C5 C6 H6B 120.0 . . ?
H6A C6 H6B 120.0 . . ?
C12 C11 C14 113.3(2) . 2_656 ?
C12 C11 H11A 108.9 . . ?
C14 C11 H11A 108.9 2_656 . ?
C12 C11 H11B 108.9 . . ?
C14 C11 H11B 108.9 2_656 . ?
H11A C11 H11B 107.7 . . ?
C13 C12 C11 125.4(2) . . ?
C13 C12 Pt1 71.78(14) . . ?
C11 C12 Pt1 110.99(17) . . ?
C13 C12 H12 115.5(19) . . ?
C11 C12 H12 117.3(19) . . ?
Pt1 C12 H12 99.9(19) . . ?
C12 C13 C14 126.9(2) . . ?
C12 C13 Pt1 72.48(15) . . ?
C14 C13 Pt1 106.32(17) . . ?
C12 C13 H13 114.1 . . ?
C14 C13 H13 114.1 . . ?
Pt1 C13 H13 114.1 . . ?
C13 C14 C11 114.1(2) . 2_656 ?
C13 C14 H14A 108.7 . . ?
C11 C14 H14A 108.7 2_656 . ?
C13 C14 H14B 108.7 . . ?
C11 C14 H14B 108.7 2_656 . ?
H14A C14 H14B 107.6 . . ?
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 2.083(2) . ?
Pt1 C1 2.083(2) 2_656 ?
Pt1 C13 2.247(2) . ?
Pt1 C13 2.247(2) 2_656 ?
Pt1 C12 2.256(2) . ?
Pt1 C12 2.256(2) 2_656 ?
C1 C2 1.557(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C5 1.515(4) . ?
C2 C3 1.529(4) . ?
C2 C4 1.543(4) . ?
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 1.324(4) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9500 . ?
C6 H6B 0.9500 . ?
C11 C12 1.517(4) . ?
C11 C14 1.535(4) 2_656 ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.382(4) . ?
C12 H12 0.96(3) . ?
C13 C14 1.507(4) . ?
C13 H13 1.0000 . ?
C14 C11 1.535(4) 2_656 ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
