#------------------------------------------------------------------------------
#$Date: 2023-12-22 17:07:40 +0200 (Fri, 22 Dec 2023) $
#$Revision: 288505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/80/2018050.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2018050
loop_
_publ_author_name
'Bungu, Peter N.'
'Kirsten, Leo'
'Otto, Stefanus'
_publ_section_title
;
 trans-Dichloridobis(4,8-dimethyl-2-phenyl-2-phosphabicyclo[3.3.1]nonane-κP)platinum(II)
;
_journal_coeditor_code           BI3013
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m154
_journal_page_last               m156
_journal_paper_doi               10.1107/S0108270111013242
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Pt Cl2 (C16 H23 P)2]'
_chemical_formula_moiety         'C32 H46 Cl2 P2 Pt'
_chemical_formula_sum            'C32 H46 Cl2 P2 Pt'
_chemical_formula_weight         758.62
_chemical_name_systematic
;
trans-Dichloridobis(4,8-dimethyl-2-phenyl-2-
phosphabicyclo[3.3.1]nonane-κP)platinum(II)
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.59090(10)
_cell_length_b                   9.59090(10)
_cell_length_c                   33.2924(9)
_cell_measurement_reflns_used    6453
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.98
_cell_measurement_theta_min      2.45
_cell_volume                     3062.41(9)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.4
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker X8 APEXII 4K Kappa CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_sigmaI/netI    0.0681
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            31409
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         3.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.881
_exptl_absorpt_correction_T_max  0.364
_exptl_absorpt_correction_T_min  0.273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.193
_refine_diff_density_min         -1.422
_refine_ls_abs_structure_details 'Flack (1983), 1505 Friedel pairs'
_refine_ls_abs_structure_Flack   0.010(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         3782
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+6.9783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0674
_reflns_number_gt                3209
_reflns_number_total             3782
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bi3013.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_database_code               2018050
_cod_database_fobs_code          2018050
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'-y, -x, -z+1/2'
'y, x, -z'
'y+1/2, -x+1/2, z+1/4'
'-y+1/2, x+1/2, z+3/4'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt1 0.02824(2) 0.02824(2) 0.0000 0.02014(9) Uani d S 1 . .
Cl Cl1 0.13895(16) -0.06895(16) 0.05573(4) 0.0277(4) Uani d . 1 . .
P P2 -0.11680(16) 0.14649(16) 0.04363(4) 0.0214(3) Uani d . 1 . .
C C1 -0.0416(7) 0.2564(6) 0.08386(15) 0.0242(14) Uani d . 1 B .
H H1 0.0114 0.1936 0.1023 0.029 Uiso calc R 1 . .
C C3 -0.2444(6) 0.2641(6) 0.02059(17) 0.0304(14) Uani d . 1 B .
H H3A -0.1945 0.3256 0.0015 0.036 Uiso calc R 1 . .
H H3B -0.3107 0.2071 0.0048 0.036 Uiso calc R 1 . .
C C4 -0.3287(7) 0.3562(7) 0.04924(19) 0.0400(17) Uani d D 1 . .
H H4A -0.3902 0.2883 0.0636 0.048 Uiso calc PR 0.50 A 1
H H4B -0.3592 0.4362 0.0321 0.048 Uiso calc PR 0.50 A 2
C C5 -0.2461(7) 0.4254(7) 0.0834(2) 0.0341(17) Uani d . 1 B .
H H5 -0.3159 0.4689 0.1018 0.041 Uiso calc R 1 . .
C C6 -0.1484(7) 0.5413(8) 0.0697(2) 0.0386(17) Uani d . 1 . .
H H6A -0.2000 0.6030 0.0511 0.046 Uiso calc R 1 B .
H H6B -0.1221 0.5976 0.0934 0.046 Uiso calc R 1 . .
C C7 -0.0161(6) 0.4933(6) 0.04896(18) 0.0329(16) Uani d . 1 B .
H H7A 0.0485 0.5734 0.0468 0.039 Uiso calc R 1 . .
H H7B -0.0396 0.4630 0.0214 0.039 Uiso calc R 1 . .
C C8 0.0588(7) 0.3739(7) 0.07044(18) 0.0283(17) Uani d . 1 . .
H H8 0.0976 0.4148 0.0957 0.034 Uiso calc R 1 B .
C C9 -0.1633(7) 0.3203(7) 0.10820(18) 0.0305(16) Uani d . 1 . .
H H9A -0.2263 0.2448 0.1173 0.037 Uiso calc R 1 B .
H H9B -0.1256 0.3673 0.1324 0.037 Uiso calc R 1 . .
C C10A -0.4311(11) 0.4562(11) 0.0298(3) 0.041(3) Uani d PD 0.50 B 1
H H10A -0.4948 0.4039 0.0123 0.062 Uiso calc PR 0.50 B 1
H H10B -0.3799 0.5249 0.0137 0.062 Uiso calc PR 0.50 B 1
H H10C -0.4848 0.5042 0.0506 0.062 Uiso calc PR 0.50 B 1
C C10B -0.4639(11) 0.2847(15) 0.0608(4) 0.047(4) Uani d PD 0.50 B 2
H H10D -0.4453 0.2149 0.0817 0.071 Uiso calc PR 0.50 B 2
H H10E -0.5038 0.2388 0.0372 0.071 Uiso calc PR 0.50 B 2
H H10F -0.5298 0.3541 0.0711 0.071 Uiso calc PR 0.50 B 2
C C11 0.1822(7) 0.3252(7) 0.04652(18) 0.0326(16) Uani d . 1 B .
H H11A 0.1516 0.2976 0.0196 0.049 Uiso calc R 1 . .
H H11B 0.2253 0.2453 0.0600 0.049 Uiso calc R 1 . .
H H11C 0.2503 0.4011 0.0444 0.049 Uiso calc R 1 . .
C C21 -0.2189(6) 0.0173(7) 0.07102(16) 0.0239(14) Uani d . 1 . .
C C22 -0.1751(6) -0.0430(7) 0.10688(16) 0.0237(13) Uani d . 1 . .
H H22 -0.0896 -0.0130 0.1185 0.028 Uiso calc R 1 . .
C C23 -0.2508(7) -0.1438(7) 0.12603(18) 0.0288(15) Uani d . 1 . .
H H23 -0.2183 -0.1818 0.1507 0.035 Uiso calc R 1 . .
C C24 -0.3737(7) -0.1902(7) 0.1098(2) 0.0307(16) Uani d . 1 . .
H H24 -0.4273 -0.2592 0.1232 0.037 Uiso calc R 1 . .
C C25 -0.4184(9) -0.1361(8) 0.0740(2) 0.047(2) Uani d . 1 . .
H H25 -0.5029 -0.1683 0.0623 0.057 Uiso calc R 1 . .
C C26 -0.3409(8) -0.0350(9) 0.0548(2) 0.051(2) Uani d . 1 . .
H H26 -0.3723 -0.0002 0.0296 0.061 Uiso calc R 1 . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P2 Pt1 P2 6 . 170.97(9) ?
P2 Pt1 Cl1 6 6 88.29(5) ?
P2 Pt1 Cl1 . 6 92.06(5) ?
P2 Pt1 Cl1 6 . 92.06(5) ?
P2 Pt1 Cl1 . . 88.29(5) ?
Cl1 Pt1 Cl1 6 . 175.49(8) ?
C21 P2 C3 . . 105.6(3) ?
C21 P2 C1 . . 103.6(3) ?
C3 P2 C1 . . 102.3(3) ?
C21 P2 Pt1 . . 107.7(2) ?
C3 P2 Pt1 . . 116.20(19) ?
C1 P2 Pt1 . . 120.0(2) ?
C9 C1 C8 . . 109.4(5) ?
C9 C1 P2 . . 108.1(4) ?
C8 C1 P2 . . 116.6(4) ?
C9 C1 H1 . . 107.5 ?
C8 C1 H1 . . 107.5 ?
P2 C1 H1 . . 107.5 ?
C4 C3 P2 . . 116.5(4) ?
C4 C3 H3A . . 108.2 ?
P2 C3 H3A . . 108.2 ?
C4 C3 H3B . . 108.2 ?
P2 C3 H3B . . 108.2 ?
H3A C3 H3B . . 107.3 ?
C10B C4 C3 . . 110.4(7) ?
C10A C4 C3 . . 116.1(6) ?
C10B C4 C5 . . 116.6(7) ?
C10A C4 C5 . . 112.1(6) ?
C3 C4 C5 . . 116.0(5) ?
C10A C4 H4A . . 103.5 ?
C3 C4 H4A . . 103.5 ?
C5 C4 H4A . . 103.5 ?
C10B C4 H4B . . 104.0 ?
C3 C4 H4B . . 104.0 ?
C5 C4 H4B . . 104.0 ?
H4A C4 H4B . . 126.8 ?
C6 C5 C9 . . 108.9(6) ?
C6 C5 C4 . . 114.3(6) ?
C9 C5 C4 . . 112.6(5) ?
C6 C5 H5 . . 106.9 ?
C9 C5 H5 . . 106.9 ?
C4 C5 H5 . . 106.9 ?
C7 C6 C5 . . 115.4(6) ?
C7 C6 H6A . . 108.4 ?
C5 C6 H6A . . 108.4 ?
C7 C6 H6B . . 108.4 ?
C5 C6 H6B . . 108.4 ?
H6A C6 H6B . . 107.5 ?
C6 C7 C8 . . 114.1(5) ?
C6 C7 H7A . . 108.7 ?
C8 C7 H7A . . 108.7 ?
C6 C7 H7B . . 108.7 ?
C8 C7 H7B . . 108.7 ?
H7A C7 H7B . . 107.6 ?
C11 C8 C7 . . 110.8(5) ?
C11 C8 C1 . . 114.7(5) ?
C7 C8 C1 . . 112.8(5) ?
C11 C8 H8 . . 105.9 ?
C7 C8 H8 . . 105.9 ?
C1 C8 H8 . . 105.9 ?
C5 C9 C1 . . 111.7(5) ?
C5 C9 H9A . . 109.3 ?
C1 C9 H9A . . 109.3 ?
C5 C9 H9B . . 109.3 ?
C1 C9 H9B . . 109.3 ?
H9A C9 H9B . . 107.9 ?
C4 C10A H10A . . 109.5 ?
C4 C10A H10B . . 109.5 ?
C4 C10A H10C . . 109.5 ?
C4 C10B H10D . . 109.5 ?
C4 C10B H10E . . 109.5 ?
H10D C10B H10E . . 109.5 ?
C4 C10B H10F . . 109.5 ?
H10D C10B H10F . . 109.5 ?
H10E C10B H10F . . 109.5 ?
C8 C11 H11A . . 109.5 ?
C8 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C8 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C26 C21 C22 . . 116.1(6) ?
C26 C21 P2 . . 120.3(5) ?
C22 C21 P2 . . 123.3(4) ?
C23 C22 C21 . . 122.2(6) ?
C23 C22 H22 . . 118.9 ?
C21 C22 H22 . . 118.9 ?
C22 C23 C24 . . 120.1(6) ?
C22 C23 H23 . . 119.9 ?
C24 C23 H23 . . 119.9 ?
C25 C24 C23 . . 119.3(6) ?
C25 C24 H24 . . 120.3 ?
C23 C24 H24 . . 120.3 ?
C24 C25 C26 . . 120.1(7) ?
C24 C25 H25 . . 119.9 ?
C26 C25 H25 . . 119.9 ?
C25 C26 C21 . . 122.0(7) ?
C25 C26 H26 . . 119.0 ?
C21 C26 H26 . . 119.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 P2 6 2.3088(14) ?
Pt1 P2 . 2.3088(14) ?
Pt1 Cl1 6 2.3320(13) ?
Pt1 Cl1 . 2.3320(13) ?
P2 C21 . 1.824(6) ?
P2 C3 . 1.833(5) ?
P2 C1 . 1.851(6) ?
C1 C9 . 1.548(8) ?
C1 C8 . 1.548(8) ?
C1 H1 . 1.000 ?
C3 C4 . 1.530(8) ?
C3 H3A . 0.990 ?
C3 H3B . 0.990 ?
C4 C10B . 1.517(5) ?
C4 C10A . 1.519(5) ?
C4 C5 . 1.535(9) ?
C4 H4A . 1.000 ?
C4 H4B . 1.000 ?
C5 C6 . 1.524(9) ?
C5 C9 . 1.526(9) ?
C5 H5 . 1.000 ?
C6 C7 . 1.515(9) ?
C6 H6A . 0.990 ?
C6 H6B . 0.990 ?
C7 C8 . 1.529(8) ?
C7 H7A . 0.990 ?
C7 H7B . 0.990 ?
C8 C11 . 1.501(9) ?
C8 H8 . 1.000 ?
C9 H9A . 0.990 ?
C9 H9B . 0.990 ?
C10A H10A . 0.980 ?
C10A H10B . 0.980 ?
C10A H10C . 0.980 ?
C10B H10D . 0.980 ?
C10B H10E . 0.980 ?
C10B H10F . 0.980 ?
C11 H11A . 0.980 ?
C11 H11B . 0.980 ?
C11 H11C . 0.980 ?
C21 C26 . 1.383(8) ?
C21 C22 . 1.391(8) ?
C22 C23 . 1.368(8) ?
C22 H22 . 0.950 ?
C23 C24 . 1.371(9) ?
C23 H23 . 0.950 ?
C24 C25 . 1.368(10) ?
C24 H24 . 0.950 ?
C25 C26 . 1.379(10) ?
C25 H25 . 0.950 ?
C26 H26 . 0.950 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Cl1 Pt1 P2 C21 6 . . . 120.39(19) ?
Cl1 Pt1 P2 C21 . . . . -64.10(19) ?
Cl1 Pt1 P2 C3 6 . . . 2.2(3) ?
Cl1 Pt1 P2 C3 . . . . 177.8(3) ?
Cl1 Pt1 P2 C1 6 . . . -121.7(2) ?
Cl1 Pt1 P2 C1 . . . . 53.9(2) ?
C21 P2 C1 C9 . . . . -59.4(4) ?
C3 P2 C1 C9 . . . . 50.2(4) ?
Pt1 P2 C1 C9 . . . . -179.5(3) ?
C21 P2 C1 C8 . . . . 176.9(5) ?
C3 P2 C1 C8 . . . . -73.5(6) ?
Pt1 P2 C1 C8 . . . . 56.9(6) ?
C21 P2 C3 C4 . . . . 68.0(6) ?
C1 P2 C3 C4 . . . . -40.1(6) ?
Pt1 P2 C3 C4 . . . . -172.7(4) ?
P2 C3 C4 C10B . . . . -92.1(8) ?
P2 C3 C4 C10A . . . . 178.3(7) ?
P2 C3 C4 C5 . . . . 43.4(8) ?
C10B C4 C5 C6 . . . . -156.6(8) ?
C10A C4 C5 C6 . . . . -65.9(9) ?
C3 C4 C5 C6 . . . . 70.7(8) ?
C10B C4 C5 C9 . . . . 78.6(9) ?
C10A C4 C5 C9 . . . . 169.3(7) ?
C3 C4 C5 C9 . . . . -54.1(8) ?
C9 C5 C6 C7 . . . . 51.8(7) ?
C4 C5 C6 C7 . . . . -75.0(7) ?
C5 C6 C7 C8 . . . . -46.0(7) ?
C6 C7 C8 C11 . . . . 175.7(5) ?
C6 C7 C8 C1 . . . . 45.6(7) ?
C9 C1 C8 C11 . . . . 179.9(5) ?
P2 C1 C8 C11 . . . . -57.1(7) ?
C9 C1 C8 C7 . . . . -52.0(6) ?
P2 C1 C8 C7 . . . . 71.0(6) ?
C6 C5 C9 C1 . . . . -59.1(7) ?
C4 C5 C9 C1 . . . . 68.7(7) ?
C8 C1 C9 C5 . . . . 60.2(7) ?
P2 C1 C9 C5 . . . . -67.8(6) ?
C3 P2 C21 C26 . . . . 39.5(7) ?
C1 P2 C21 C26 . . . . 146.6(6) ?
Pt1 P2 C21 C26 . . . . -85.3(6) ?
C3 P2 C21 C22 . . . . -146.2(5) ?
C1 P2 C21 C22 . . . . -39.1(6) ?
Pt1 P2 C21 C22 . . . . 89.0(5) ?
C26 C21 C22 C23 . . . . -2.7(9) ?
P2 C21 C22 C23 . . . . -177.3(5) ?
C21 C22 C23 C24 . . . . 0.8(9) ?
C22 C23 C24 C25 . . . . 1.0(10) ?
C23 C24 C25 C26 . . . . -0.6(12) ?
C24 C25 C26 C21 . . . . -1.5(13) ?
C22 C21 C26 C25 . . . . 3.1(11) ?
P2 C21 C26 C25 . . . . 177.8(7) ?
