#------------------------------------------------------------------------------
#$Date: 2019-10-28 05:29:30 +0200 (Mon, 28 Oct 2019) $
#$Revision: 219720 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/45/4514535.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_4514535
loop_
_publ_author_name
'Kang, Jiajia'
'Ni, Jun'
'Su, Mengmeng'
'Li, Yanqin'
'Zhang, Jianjun'
'Zhou, Huajun'
'Chen, Zhong-Ning'
_publ_section_title
;
 Facile and Equipment-Free Data Encryption and Decryption by
 Self-Encrypting Pt(II) Complex.
;
_journal_issue                   14
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              13350
_journal_page_last               13358
_journal_paper_doi               10.1021/acsami.8b21221
_journal_volume                  11
_journal_year                    2019
_chemical_formula_sum            'C37 H34 Br2 Cl N2 Pt Si2'
_chemical_formula_weight         953.20
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 97.005(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.246(3)
_cell_length_b                   13.133(2)
_cell_length_c                   15.066(3)
_cell_measurement_reflns_used    7431
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      24.24
_cell_measurement_theta_min      2.23
_cell_volume                     3976.0(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      210(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart APEX II'
_diffrn_measurement_method       'phi and omega 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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21860
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    5.692
_exptl_absorpt_correction_T_max  0.625
_exptl_absorpt_correction_T_min  0.518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1852
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.291
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6980
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0572P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                5547
_reflns_number_total             6980
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am8b21221_si_006.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        3976.1(12)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4514535
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pt1 Pt 0.525939(8) 0.551312(12) 0.609724(10) 0.04248(8) Uani 1 1 d .
Si1 Si 0.91633(8) 0.40681(17) 0.82512(13) 0.0844(5) Uani 1 1 d .
Si2 Si 0.13656(9) 0.41538(17) 0.55509(13) 0.0872(5) Uani 1 1 d .
N1 N 0.59049(18) 0.4520(3) 0.6850(2) 0.0445(9) Uani 1 1 d .
N2 N 0.45976(19) 0.4423(2) 0.6431(2) 0.0429(8) Uani 1 1 d .
Br1 Br 0.87349(5) 0.88086(12) 0.64158(9) 0.1787(5) Uani 1 1 d .
Br2 Br 0.28606(6) 0.94330(6) 0.28103(6) 0.1308(4) Uani 1 1 d .
C01 C 0.5064(8) 0.9723(9) 0.5404(6) 0.210(6) Uani 1 1 d D
H01A H 0.5511 0.9446 0.5454 0.252 Uiso 1 1 calc R
H01B H 0.4755 0.9157 0.5393 0.252 Uiso 1 1 calc R
Cl1 Cl 0.49820(13) 1.04974(16) 0.63550(13) 0.1158(7) Uani 1 1 d .
C1 C 0.9525(5) 0.5347(6) 0.8153(7) 0.137(3) Uani 1 1 d .
H1A H 0.9350 0.5802 0.8564 0.206 Uiso 1 1 calc R
H1B H 0.9413 0.5594 0.7554 0.206 Uiso 1 1 calc R
H1C H 1.0000 0.5309 0.8288 0.206 Uiso 1 1 calc R
C2 C 0.9328(4) 0.3622(8) 0.9411(5) 0.146(4) Uani 1 1 d .
H2A H 0.9164 0.4114 0.9802 0.219 Uiso 1 1 calc R
H2B H 0.9798 0.3536 0.9570 0.219 Uiso 1 1 calc R
H2C H 0.9107 0.2983 0.9469 0.219 Uiso 1 1 calc R
C3 C 0.9475(4) 0.3130(7) 0.7490(6) 0.146(4) Uani 1 1 d .
H3A H 0.9389 0.3370 0.6885 0.220 Uiso 1 1 calc R
H3B H 0.9254 0.2490 0.7543 0.220 Uiso 1 1 calc R
H3C H 0.9946 0.3041 0.7646 0.220 Uiso 1 1 calc R
C4 C 0.8255(3) 0.4121(5) 0.7943(4) 0.0786(16) Uani 1 1 d .
C5 C 0.7664(3) 0.4075(5) 0.7760(4) 0.0703(15) Uani 1 1 d .
C6 C 0.6560(2) 0.4616(4) 0.7013(3) 0.0536(12) Uani 1 1 d .
H6A H 0.6764 0.5145 0.6740 0.064 Uiso 1 1 calc R
C7 C 0.6956(3) 0.3959(5) 0.7577(3) 0.0613(13) Uani 1 1 d .
C8 C 0.6640(3) 0.3177(5) 0.7968(4) 0.0725(16) Uani 1 1 d .
H8A H 0.6888 0.2726 0.8351 0.087 Uiso 1 1 calc R
C9 C 0.5964(3) 0.3056(4) 0.7800(3) 0.0654(14) Uani 1 1 d .
H9A H 0.5754 0.2527 0.8065 0.078 Uiso 1 1 calc R
C10 C 0.5595(2) 0.3737(4) 0.7223(3) 0.0496(11) Uani 1 1 d .
C11 C 0.4876(2) 0.3675(3) 0.7004(3) 0.0479(11) Uani 1 1 d .
C12 C 0.4478(3) 0.2951(4) 0.7320(3) 0.0615(13) Uani 1 1 d .
H12A H 0.4670 0.2442 0.7696 0.074 Uiso 1 1 calc R
C13 C 0.3800(3) 0.2966(4) 0.7088(3) 0.0628(13) Uani 1 1 d .
H13A H 0.3530 0.2487 0.7322 0.075 Uiso 1 1 calc R
C14 C 0.3523(2) 0.3705(4) 0.6500(3) 0.0525(11) Uani 1 1 d .
C15 C 0.3950(2) 0.4418(3) 0.6183(3) 0.0479(11) Uani 1 1 d .
H15A H 0.3770 0.4909 0.5779 0.057 Uiso 1 1 calc R
C16 C 0.2818(3) 0.3780(4) 0.6204(4) 0.0636(13) Uani 1 1 d .
C17 C 0.2239(3) 0.3923(5) 0.5959(4) 0.0711(15) Uani 1 1 d .
C18 C 0.1090(4) 0.5294(7) 0.6140(7) 0.137(3) Uani 1 1 d .
H18A H 0.1347 0.5875 0.6001 0.206 Uiso 1 1 calc R
H18B H 0.1155 0.5177 0.6774 0.206 Uiso 1 1 calc R
H18C H 0.0627 0.5419 0.5950 0.206 Uiso 1 1 calc R
C19 C 0.1297(5) 0.4405(7) 0.4354(6) 0.150(4) Uani 1 1 d .
H19A H 0.1549 0.5002 0.4249 0.224 Uiso 1 1 calc R
H19B H 0.0838 0.4511 0.4127 0.224 Uiso 1 1 calc R
H19C H 0.1467 0.3833 0.4056 0.224 Uiso 1 1 calc R
C20 C 0.0878(4) 0.3002(7) 0.5781(6) 0.139(3) Uani 1 1 d .
H20A H 0.0918 0.2884 0.6414 0.208 Uiso 1 1 calc R
H20B H 0.1046 0.2422 0.5491 0.208 Uiso 1 1 calc R
H20C H 0.0418 0.3104 0.5557 0.208 Uiso 1 1 calc R
C21 C 0.5936(2) 0.6502(4) 0.5864(3) 0.0527(11) Uani 1 1 d .
C22 C 0.6360(3) 0.7120(4) 0.5728(3) 0.0559(12) Uani 1 1 d .
C23 C 0.6823(3) 0.7872(4) 0.5517(3) 0.0576(12) Uani 1 1 d .
C24 C 0.7448(3) 0.7956(5) 0.5986(4) 0.0730(15) Uani 1 1 d .
H24A H 0.7578 0.7523 0.6464 0.088 Uiso 1 1 calc R
C25 C 0.7884(3) 0.8698(6) 0.5738(5) 0.099(2) Uani 1 1 d U
C26 C 0.7713(5) 0.9355(7) 0.5028(7) 0.125(3) Uani 1 1 d U
H26A H 0.8008 0.9842 0.4860 0.150 Uiso 1 1 calc R
C27 C 0.7106(5) 0.9247(6) 0.4603(6) 0.117(3) Uani 1 1 d .
H27A H 0.6976 0.9686 0.4129 0.140 Uiso 1 1 calc R
C28 C 0.6655(3) 0.8537(5) 0.4809(4) 0.0851(18) Uani 1 1 d .
H28A H 0.6238 0.8499 0.4476 0.102 Uiso 1 1 calc R
C29 C 0.4562(2) 0.6360(3) 0.5469(3) 0.0497(11) Uani 1 1 d .
C30 C 0.4074(3) 0.6797(4) 0.5110(3) 0.0573(12) Uani 1 1 d .
C31 C 0.3457(3) 0.7230(4) 0.4702(3) 0.0560(12) Uani 1 1 d .
C32 C 0.3457(3) 0.8012(4) 0.4089(3) 0.0642(13) Uani 1 1 d .
H32A H 0.3855 0.8280 0.3944 0.077 Uiso 1 1 calc R
C33 C 0.2848(4) 0.8392(4) 0.3690(4) 0.0767(17) Uani 1 1 d .
C34 C 0.2235(4) 0.8037(5) 0.3886(4) 0.0933(19) Uani 1 1 d .
H34A H 0.1836 0.8312 0.3621 0.112 Uiso 1 1 calc R
C35 C 0.2255(3) 0.7271(5) 0.4485(5) 0.0916(19) Uani 1 1 d .
H35A H 0.1855 0.7014 0.4637 0.110 Uiso 1 1 calc R
C36 C 0.2848(3) 0.6849(4) 0.4884(4) 0.0729(15) Uani 1 1 d .
H36A H 0.2837 0.6305 0.5277 0.087 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'
Si Si 0.0817 0.0704 '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'
Br Br -0.2901 2.4595 '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
C29 Pt1 C21 90.93(19) .
C29 Pt1 N2 93.45(17) .
C21 Pt1 N2 175.27(17) .
C29 Pt1 N1 172.42(16) .
C21 Pt1 N1 96.16(17) .
N2 Pt1 N1 79.38(14) .
C2 Si1 C4 108.1(3) .
C2 Si1 C1 109.9(5) .
C4 Si1 C1 109.9(4) .
C2 Si1 C3 110.0(5) .
C4 Si1 C3 106.0(3) .
C1 Si1 C3 112.8(5) .
C19 Si2 C17 108.5(4) .
C19 Si2 C18 109.6(5) .
C17 Si2 C18 107.9(4) .
C19 Si2 C20 110.7(5) .
C17 Si2 C20 108.5(4) .
C18 Si2 C20 111.6(4) .
C6 N1 C10 119.8(4) .
C6 N1 Pt1 126.1(3) .
C10 N1 Pt1 114.0(3) .
C15 N2 C11 119.2(4) .
C15 N2 Pt1 125.9(3) .
C11 N2 Pt1 114.7(3) .
C01 C01 Cl1 111.9(13) 3_676
C01 C01 H01A 109.2 3_676
Cl1 C01 H01A 109.2 .
C01 C01 H01B 109.2 3_676
Cl1 C01 H01B 109.2 .
H01A C01 H01B 107.9 .
Si1 C1 H1A 109.5 .
Si1 C1 H1B 109.5 .
H1A C1 H1B 109.5 .
Si1 C1 H1C 109.5 .
H1A C1 H1C 109.5 .
H1B C1 H1C 109.5 .
Si1 C2 H2A 109.5 .
Si1 C2 H2B 109.5 .
H2A C2 H2B 109.5 .
Si1 C2 H2C 109.5 .
H2A C2 H2C 109.5 .
H2B C2 H2C 109.5 .
Si1 C3 H3A 109.5 .
Si1 C3 H3B 109.5 .
H3A C3 H3B 109.5 .
Si1 C3 H3C 109.5 .
H3A C3 H3C 109.5 .
H3B C3 H3C 109.5 .
C5 C4 Si1 174.8(7) .
C4 C5 C7 176.1(7) .
N1 C6 C7 122.8(5) .
N1 C6 H6A 118.6 .
C7 C6 H6A 118.6 .
C8 C7 C6 117.3(5) .
C8 C7 C5 120.2(5) .
C6 C7 C5 122.5(5) .
C9 C8 C7 120.8(5) .
C9 C8 H8A 119.6 .
C7 C8 H8A 119.6 .
C8 C9 C10 119.2(5) .
C8 C9 H9A 120.4 .
C10 C9 H9A 120.4 .
N1 C10 C9 120.0(5) .
N1 C10 C11 116.6(4) .
C9 C10 C11 123.3(4) .
C12 C11 N2 120.0(4) .
C12 C11 C10 125.0(4) .
N2 C11 C10 115.0(4) .
C11 C12 C13 120.9(5) .
C11 C12 H12A 119.6 .
C13 C12 H12A 119.6 .
C12 C13 C14 119.1(5) .
C12 C13 H13A 120.5 .
C14 C13 H13A 120.5 .
C13 C14 C15 118.0(5) .
C13 C14 C16 123.4(4) .
C15 C14 C16 118.6(4) .
N2 C15 C14 122.8(4) .
N2 C15 H15A 118.6 .
C14 C15 H15A 118.6 .
C17 C16 C14 174.8(6) .
C16 C17 Si2 178.2(5) .
Si2 C18 H18A 109.5 .
Si2 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
Si2 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
Si2 C19 H19A 109.5 .
Si2 C19 H19B 109.5 .
H19A C19 H19B 109.5 .
Si2 C19 H19C 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
Si2 C20 H20A 109.5 .
Si2 C20 H20B 109.5 .
H20A C20 H20B 109.5 .
Si2 C20 H20C 109.5 .
H20A C20 H20C 109.5 .
H20B C20 H20C 109.5 .
C22 C21 Pt1 179.3(4) .
C21 C22 C23 175.8(6) .
C24 C23 C28 118.0(5) .
C24 C23 C22 121.9(5) .
C28 C23 C22 120.1(5) .
C23 C24 C25 119.3(6) .
C23 C24 H24A 120.3 .
C25 C24 H24A 120.3 .
C26 C25 C24 122.3(7) .
C26 C25 Br1 119.5(6) .
C24 C25 Br1 118.2(6) .
C27 C26 C25 115.9(8) .
C27 C26 H26A 122.1 .
C25 C26 H26A 122.1 .
C26 C27 C28 124.8(8) .
C26 C27 H27A 117.6 .
C28 C27 H27A 117.6 .
C27 C28 C23 119.7(7) .
C27 C28 H28A 120.1 .
C23 C28 H28A 120.1 .
C30 C29 Pt1 171.9(4) .
C29 C30 C31 174.4(5) .
C32 C31 C36 118.1(5) .
C32 C31 C30 120.6(5) .
C36 C31 C30 121.2(5) .
C31 C32 C33 118.8(5) .
C31 C32 H32A 120.6 .
C33 C32 H32A 120.6 .
C34 C33 C32 123.5(5) .
C34 C33 Br2 118.5(5) .
C32 C33 Br2 118.0(5) .
C35 C34 C33 116.0(6) .
C35 C34 H34A 122.0 .
C33 C34 H34A 122.0 .
C34 C35 C36 122.6(7) .
C34 C35 H35A 118.7 .
C36 C35 H35A 118.7 .
C31 C36 C35 120.8(5) .
C31 C36 H36A 119.6 .
C35 C36 H36A 119.6 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C29 1.950(5) .
Pt1 C21 1.951(5) .
Pt1 N2 2.064(3) .
Pt1 N1 2.082(4) .
Si1 C2 1.835(8) .
Si1 C4 1.842(6) .
Si1 C1 1.846(8) .
Si1 C3 1.847(8) .
Si2 C19 1.821(9) .
Si2 C17 1.825(6) .
Si2 C18 1.861(8) .
Si2 C20 1.862(8) .
N1 C6 1.325(6) .
N1 C10 1.362(6) .
N2 C15 1.319(6) .
N2 C11 1.382(5) .
Br1 C25 1.898(7) .
Br2 C33 1.907(6) .
C01 C01 1.416(9) 3_676
C01 Cl1 1.781(13) .
C01 H01A 0.9700 .
C01 H01B 0.9700 .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 C5 1.195(7) .
C5 C7 1.435(8) .
C6 C7 1.394(7) .
C6 H6A 0.9300 .
C7 C8 1.380(8) .
C8 C9 1.370(8) .
C8 H8A 0.9300 .
C9 C10 1.398(7) .
C9 H9A 0.9300 .
C10 C11 1.455(6) .
C11 C12 1.367(6) .
C12 C13 1.376(7) .
C12 H12A 0.9300 .
C13 C14 1.386(7) .
C13 H13A 0.9300 .
C14 C15 1.397(6) .
C14 C16 1.446(7) .
C15 H15A 0.9300 .
C16 C17 1.200(7) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 C22 1.217(6) .
C22 C23 1.425(7) .
C23 C24 1.375(7) .
C23 C28 1.388(8) .
C24 C25 1.396(8) .
C24 H24A 0.9300 .
C25 C26 1.386(12) .
C26 C27 1.323(12) .
C26 H26A 0.9300 .
C27 C28 1.367(9) .
C27 H27A 0.9300 .
C28 H28A 0.9300 .
C29 C30 1.210(6) .
C30 C31 1.440(7) .
C31 C32 1.381(7) .
C31 C36 1.389(7) .
C32 C33 1.397(8) .
C32 H32A 0.9300 .
C33 C34 1.389(9) .
C34 C35 1.349(8) .
C34 H34A 0.9300 .
C35 C36 1.391(8) .
C35 H35A 0.9300 .
C36 H36A 0.9300 .
