#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:03:48 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268870 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/98/7059845.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_7059845
loop_
_publ_author_name
'Robinson, Shawn'
'Puddephatt, Richard J.'
_publ_section_title
;
 Reactions of organoplatinum complexes with dimethylamine-borane
;
_journal_issue                   33
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14965
_journal_page_last               14972
_journal_paper_doi               10.1039/D0NJ03168B
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C15 H18 Cl I N2 O2 Pt'
_chemical_formula_sum            'C15 H18 Cl I N2 O2 Pt'
_chemical_formula_weight         615.75
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc1kl5bn
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-14 deposited with the CCDC.	2020-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                85.739(6)
_cell_angle_beta                 88.707(6)
_cell_angle_gamma                70.069(5)
_cell_formula_units_Z            2
_cell_length_a                   8.0148(8)
_cell_length_b                   9.2899(8)
_cell_length_c                   12.1811(12)
_cell_measurement_reflns_used    5470
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.77
_cell_measurement_theta_min      2.34
_cell_volume                     850.28(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II 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  0.0672
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25714
_diffrn_reflns_theta_full        28.21
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    10.231
_exptl_absorpt_correction_T_max  0.7033
_exptl_absorpt_correction_T_min  0.6131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetone'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.590
_refine_diff_density_min         -4.937
_refine_diff_density_rms         0.321
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0533
_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)+(0.0632P)²+20.9337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1489
_reflns_number_gt                3484
_reflns_number_total             4180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0nj03168b2.cif
_cod_data_source_block           11a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7059845.cif.
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7059845
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.27489(5) 0.21132(5) 0.27083(4) 0.02359(14) Uani 1 1 d . . .
I1 I 0.05497(14) 0.10557(11) 0.15820(8) 0.0486(3) Uani 1 1 d . . .
Cl1 Cl 0.4824(4) -0.0305(4) 0.2923(3) 0.0439(8) Uani 1 1 d . . .
O1 O 0.3534(12) 0.5527(10) 0.3327(7) 0.0354(19) Uani 1 1 d . . .
O2 O 0.2861(14) 0.4586(11) 0.4941(8) 0.043(2) Uani 1 1 d . . .
N1 N 0.1029(12) 0.4304(10) 0.2393(8) 0.0236(18) Uani 1 1 d . . .
N2 N 0.3691(13) 0.2752(11) 0.1135(8) 0.029(2) Uani 1 1 d . . .
C5 C 0.1304(14) 0.5046(12) 0.1447(9) 0.022(2) Uani 1 1 d . . .
C4 C 0.0310(16) 0.6588(13) 0.1215(10) 0.030(2) Uani 1 1 d . . .
H4A H 0.0541 0.7125 0.0568 0.036 Uiso 1 1 calc R . .
C3 C -0.1007(16) 0.7331(14) 0.1925(11) 0.035(3) Uani 1 1 d . . .
H3A H -0.1682 0.8386 0.1777 0.042 Uiso 1 1 calc R . .
C2 C -0.1341(16) 0.6529(14) 0.2857(10) 0.033(3) Uani 1 1 d . . .
H2A H -0.2275 0.7010 0.3344 0.040 Uiso 1 1 calc R . .
C1 C -0.0289(14) 0.5015(13) 0.3066(10) 0.027(2) Uani 1 1 d . . .
H1A H -0.0506 0.4460 0.3707 0.032 Uiso 1 1 calc R . .
C6 C 0.2708(14) 0.4171(13) 0.0720(9) 0.024(2) Uani 1 1 d . . .
C10 C 0.5006(17) 0.1861(15) 0.0543(11) 0.036(3) Uani 1 1 d . . .
H10A H 0.5690 0.0868 0.0849 0.044 Uiso 1 1 calc R . .
C9 C 0.5405(19) 0.2331(17) -0.0493(12) 0.043(3) Uani 1 1 d . . .
H9A H 0.6375 0.1688 -0.0889 0.051 Uiso 1 1 calc R . .
C8 C 0.4384(18) 0.3741(17) -0.0950(11) 0.038(3) Uani 1 1 d . . .
H8A H 0.4604 0.4064 -0.1681 0.045 Uiso 1 1 calc R . .
C7 C 0.3020(17) 0.4700(15) -0.0336(10) 0.032(3) Uani 1 1 d . . .
H7A H 0.2319 0.5692 -0.0633 0.039 Uiso 1 1 calc R . .
C11 C 0.4493(17) 0.2812(16) 0.3667(13) 0.040(3) Uani 1 1 d . . .
H11A H 0.4787 0.2096 0.4345 0.048 Uiso 1 1 calc R . .
C12 C 0.616(2) 0.270(2) 0.3140(15) 0.058(4) Uani 1 1 d . . .
H12A H 0.6884 0.3039 0.3632 0.087 Uiso 1 1 calc R . .
H12B H 0.5931 0.3363 0.2454 0.087 Uiso 1 1 calc R . .
H12C H 0.6790 0.1638 0.2975 0.087 Uiso 1 1 calc R . .
C13 C 0.3548(17) 0.4379(15) 0.4041(11) 0.035(3) Uani 1 1 d . . .
C14 C 0.266(2) 0.7050(15) 0.3690(13) 0.043(3) Uani 1 1 d . . .
H14A H 0.2726 0.7815 0.3106 0.064 Uiso 1 1 calc R . .
H14B H 0.3259 0.7176 0.4352 0.064 Uiso 1 1 calc R . .
H14C H 0.1420 0.7192 0.3857 0.064 Uiso 1 1 calc R . .
C15 C 0.1611(15) 0.1621(14) 0.4219(9) 0.030(2) Uani 1 1 d . . .
H15A H 0.2183 0.1904 0.4830 0.045 Uiso 1 1 calc R . .
H15B H 0.1788 0.0522 0.4308 0.045 Uiso 1 1 calc R . .
H15C H 0.0338 0.2211 0.4215 0.045 Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
I I -0.4742 1.8119 '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
N1 Pt1 C15 97.4(4) . . ?
N1 Pt1 C11 93.7(4) . . ?
C15 Pt1 C11 86.9(5) . . ?
N1 Pt1 N2 78.3(4) . . ?
C15 Pt1 N2 175.2(4) . . ?
C11 Pt1 N2 95.3(5) . . ?
N1 Pt1 Cl1 174.7(3) . . ?
C15 Pt1 Cl1 87.9(3) . . ?
C11 Pt1 Cl1 86.0(4) . . ?
N2 Pt1 Cl1 96.4(3) . . ?
N1 Pt1 I1 89.2(3) . . ?
C15 Pt1 I1 90.2(3) . . ?
C11 Pt1 I1 176.2(4) . . ?
N2 Pt1 I1 87.7(3) . . ?
Cl1 Pt1 I1 91.32(10) . . ?
C13 O1 C14 115.8(11) . . ?
C1 N1 C5 120.0(9) . . ?
C1 N1 Pt1 124.0(8) . . ?
C5 N1 Pt1 116.0(7) . . ?
C10 N2 C6 120.0(11) . . ?
C10 N2 Pt1 126.6(9) . . ?
C6 N2 Pt1 113.2(7) . . ?
N1 C5 C4 120.0(10) . . ?
N1 C5 C6 117.1(9) . . ?
C4 C5 C6 122.9(10) . . ?
C3 C4 C5 119.8(11) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
C4 C3 C2 119.4(11) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C1 C2 C3 118.6(11) . . ?
C1 C2 H2A 120.7 . . ?
C3 C2 H2A 120.7 . . ?
N1 C1 C2 122.0(11) . . ?
N1 C1 H1A 119.0 . . ?
C2 C1 H1A 119.0 . . ?
N2 C6 C7 120.6(10) . . ?
N2 C6 C5 115.1(10) . . ?
C7 C6 C5 124.3(11) . . ?
N2 C10 C9 122.1(13) . . ?
N2 C10 H10A 118.9 . . ?
C9 C10 H10A 118.9 . . ?
C8 C9 C10 119.0(12) . . ?
C8 C9 H9A 120.5 . . ?
C10 C9 H9A 120.5 . . ?
C9 C8 C7 119.6(12) . . ?
C9 C8 H8A 120.2 . . ?
C7 C8 H8A 120.2 . . ?
C6 C7 C8 118.5(12) . . ?
C6 C7 H7A 120.7 . . ?
C8 C7 H7A 120.7 . . ?
C12 C11 C13 112.1(13) . . ?
C12 C11 Pt1 114.4(11) . . ?
C13 C11 Pt1 109.9(8) . . ?
C12 C11 H11A 106.6 . . ?
C13 C11 H11A 106.6 . . ?
Pt1 C11 H11A 106.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C13 O1 122.3(12) . . ?
O2 C13 C11 122.5(13) . . ?
O1 C13 C11 115.2(12) . . ?
O1 C14 H14A 109.5 . . ?
O1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Pt1 C15 H15A 109.5 . . ?
Pt1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Pt1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
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 N1 2.046(9) . ?
Pt1 C15 2.123(11) . ?
Pt1 C11 2.132(13) . ?
Pt1 N2 2.160(10) . ?
Pt1 Cl1 2.295(3) . ?
Pt1 I1 2.7284(11) . ?
O1 C13 1.323(16) . ?
O1 C14 1.445(16) . ?
O2 C13 1.214(17) . ?
N1 C1 1.338(14) . ?
N1 C5 1.351(14) . ?
N2 C10 1.333(15) . ?
N2 C6 1.351(15) . ?
C5 C4 1.392(15) . ?
C5 C6 1.466(14) . ?
C4 C3 1.375(17) . ?
C4 H4A 0.9500 . ?
C3 C2 1.383(18) . ?
C3 H3A 0.9500 . ?
C2 C1 1.379(16) . ?
C2 H2A 0.9500 . ?
C1 H1A 0.9500 . ?
C6 C7 1.391(16) . ?
C10 C9 1.372(19) . ?
C10 H10A 0.9500 . ?
C9 C8 1.37(2) . ?
C9 H9A 0.9500 . ?
C8 C7 1.395(18) . ?
C8 H8A 0.9500 . ?
C7 H7A 0.9500 . ?
C11 C12 1.44(2) . ?
C11 C13 1.493(18) . ?
C11 H11A 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
