#------------------------------------------------------------------------------
#$Date: 2023-02-13 10:27:25 +0100 (Mon 13 de Feb de 2023) $
#$Revision: 280871 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/67/8106767.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_8106767
loop_
_publ_author_name
'Ha, Kwang'
_publ_section_title
;
 The crystal structure of trans-dibromido-bis(pyridine-\kN)platinum(II),
 C10H10Br2N2Pt
;
_journal_issue                   6
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1051
_journal_page_last               1052
_journal_paper_doi               10.1515/ncrs-2017-0267
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C10 H10 Br2 N2 Pt'
_chemical_formula_sum            'C10 H10 Br2 N2 Pt'
_chemical_formula_weight         513.11
_chemical_name_systematic
;
trans-Dibromidodi(pyridine-κN)platinum(II), 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                79.262(5)
_cell_angle_beta                 84.603(4)
_cell_angle_gamma                88.928(5)
_cell_formula_units_Z            1
_cell_length_a                   5.6590(9)
_cell_length_b                   7.0204(12)
_cell_length_c                   7.7623(11)
_cell_measurement_reflns_used    3764
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.75
_cell_measurement_theta_min      2.68
_cell_volume                     301.64(8)
_computing_cell_refinement       'Bruker SAINT [1]'
_computing_data_collection       'Bruker APEX2 [1]'
_computing_data_reduction        'Bruker SAINT [1]'
_computing_molecular_graphics    'ORTEP-III [3]'
_computing_publication_material  'SHELXL-2014/7 [2]'
_computing_structure_refinement  'SHELXL-2014/7 [2]'
_computing_structure_solution    'SHELXL-2014/7 [2]'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector''
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1074
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12659
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.283
_diffrn_reflns_theta_min         2.682
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    18.220
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016) [1]'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.825
_exptl_crystal_description       block
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.525
_refine_diff_density_min         -2.751
_refine_diff_density_rms         0.367
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         1502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0440
_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)+(0.0390P)²+1.7453P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0946
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1308
_reflns_number_total             1502
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2017-0267_suppl.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_database_code               8106767
_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   0.200
_shelx_estimated_absorpt_t_max   0.463
_shelx_res_file
;

    PtBr2(py)2.res created by SHELXL-2014/7


TITL trans-[PtBr2(py)2]
CELL 0.71073   5.65900   7.02040   7.76230  79.2623  84.6032  88.9276
ZERR    1.00   0.00090   0.00120   0.00110   0.0045   0.0039   0.0048
LATT  1
SFAC C  H  Br N PT
UNIT 10 10 2  2 1
MERG 2
L.S. 18
LIST 4
ACTA
BOND $H
CONF
EQIV $1 1-x,1-y,1-z
MPLA 5 Pt1 Br1 Br1_$1 N1 N1_$1
MPLA 6 N1 C1 C2 C3 C4 C5
MPLA 6 N1_$1 C1_$1 C2_$1 C3_$1 C4_$1 C5_$1
MPLA 5 Pt1 Br1 Br1_$1 N1 N1_$1
FMAP 2
PLAN -20
TEMP -50.000
SIZE 0.05 0.08 0.13
WGHT    0.039000    1.745300
FVAR       0.24240
PT1   5    0.500000    0.500000    0.500000    10.50000    0.01713    0.02397 =
         0.01626   -0.00309   -0.00028    0.00385
BR1   3    0.439570    0.202149    0.714221    11.00000    0.03529    0.03014 =
         0.02624    0.00107    0.00405    0.00480
N1    4    0.264450    0.638085    0.649343    11.00000    0.02439    0.01715 =
         0.02017   -0.00539    0.00558    0.00691
C1    1    0.069468    0.721569    0.582199    11.00000    0.01970    0.02829 =
         0.02128   -0.00468   -0.00346    0.00491
AFIX  43
H1    2    0.046015    0.719599    0.464256    11.00000   -1.20000
AFIX   0
C2    1   -0.096186    0.809633    0.681893    11.00000    0.01865    0.02294 =
         0.04218   -0.00617    0.00182    0.00210
AFIX  43
H2    2   -0.232818    0.865717    0.633243    11.00000   -1.20000
AFIX   0
C3    1   -0.060460    0.815161    0.854281    11.00000    0.03472    0.03282 =
         0.03120   -0.01618    0.01446   -0.00704
AFIX  43
H3    2   -0.172650    0.874140    0.924823    11.00000   -1.20000
AFIX   0
C4    1    0.141765    0.733052    0.921113    11.00000    0.03482    0.03666 =
         0.02282   -0.00852    0.00128   -0.00034
AFIX  43
H4    2    0.171508    0.738147    1.037287    11.00000   -1.20000
AFIX   0
C5    1    0.300727    0.643134    0.816502    11.00000    0.03196    0.03403 =
         0.01399   -0.00525   -0.00160    0.00428
AFIX  43
H5    2    0.437132    0.584257    0.863316    11.00000   -1.20000
AFIX   0
HKLF 4

REM  trans-[PtBr2(py)2]
REM R1 =  0.0440 for    1308 Fo > 4sig(Fo)  and  0.0599 for all    1502 data
REM     70 parameters refined using      0 restraints

END

WGHT      0.0390      1.7453

REM Highest difference peak  1.525,  deepest hole -2.751,  1-sigma level  0.367
Q1    1   0.5726  0.1163  0.7590  11.00000  0.05    1.53
Q2    1   0.3804  0.3511  0.6102  11.00000  0.05    1.44
Q3    1   0.3476  0.3574  0.5490  11.00000  0.05    1.43
Q4    1   0.1520  0.0365  0.8806  11.00000  0.05    1.31
Q5    1   0.3121  0.6040  0.4389  11.00000  0.05    1.30
Q6    1   0.4753  0.6329  0.3594  11.00000  0.05    1.23
Q7    1   0.3532  0.5454  0.3519  11.00000  0.05    1.23
Q8    1   0.3144  0.5426  0.8622  11.00000  0.05    1.20
Q9    1   0.4047  0.0948  0.6117  11.00000  0.05    1.15
Q10   1   0.1031  0.1003  0.7603  11.00000  0.05    1.15
Q11   1   0.2962  0.6423  1.0605  11.00000  0.05    1.13
Q12   1   0.2384  0.8085  1.0270  11.00000  0.05    1.12
Q13   1   0.4074  0.0377  0.7392  11.00000  0.05    1.10
Q14   1   0.4235  0.5016  0.5451  11.00000  0.05    1.09
Q15   1   0.3017  0.4608  0.9837  11.00000  0.05    1.09
Q16   1   0.5762  0.1650  0.8566  11.00000  0.05    1.07
Q17   1   0.0385  0.8310  0.7422  11.00000  0.05    1.05
Q18   1   0.6561  0.2828  0.8607  11.00000  0.05    1.05
Q19   1   0.5442  0.2610  0.9494  11.00000  0.05    1.02
Q20   1   0.4253  0.6570  0.5287  11.00000  0.05    1.01
;
_shelx_res_checksum              45304
loop_
_space_group_symop_operation_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_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 0.5000 0.5000 0.01933(17) Uani 1 2 d S . P . .
Br1 Br 0.43957(16) 0.20215(14) 0.71422(11) 0.0319(2) Uani 1 1 d . . . . .
N1 N 0.2644(12) 0.6381(10) 0.6493(9) 0.0209(15) Uani 1 1 d . . . . .
C1 C 0.0695(14) 0.7216(13) 0.5822(11) 0.0230(18) Uani 1 1 d . . . . .
H1 H 0.0460 0.7196 0.4643 0.028 Uiso 1 1 calc R U . . .
C2 C -0.0962(15) 0.8096(14) 0.6819(13) 0.028(2) Uani 1 1 d . . . . .
H2 H -0.2328 0.8657 0.6332 0.034 Uiso 1 1 calc R U . . .
C3 C -0.0605(17) 0.8152(15) 0.8543(12) 0.033(2) Uani 1 1 d . . . . .
H3 H -0.1727 0.8741 0.9248 0.039 Uiso 1 1 calc R U . . .
C4 C 0.1418(17) 0.7331(15) 0.9211(12) 0.031(2) Uani 1 1 d . . . . .
H4 H 0.1715 0.7381 1.0373 0.038 Uiso 1 1 calc R U . . .
C5 C 0.3007(16) 0.6431(14) 0.8165(11) 0.027(2) Uani 1 1 d . . . . .
H5 H 0.4371 0.5843 0.8633 0.032 Uiso 1 1 calc R U . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt1 0.0171(2) 0.0240(3) 0.0163(2) -0.00309(18) -0.00028(16) 0.00385(18)
Br1 0.0353(5) 0.0301(6) 0.0262(5) 0.0011(4) 0.0040(4) 0.0048(4)
N1 0.024(4) 0.017(4) 0.020(3) -0.005(3) 0.006(3) 0.007(3)
C1 0.020(4) 0.028(5) 0.021(4) -0.005(4) -0.003(3) 0.005(4)
C2 0.019(4) 0.023(5) 0.042(5) -0.006(4) 0.002(4) 0.002(4)
C3 0.035(5) 0.033(6) 0.031(5) -0.016(4) 0.014(4) -0.007(4)
C4 0.035(5) 0.037(6) 0.023(4) -0.009(4) 0.001(4) 0.000(4)
C5 0.032(5) 0.034(6) 0.014(4) -0.005(4) -0.002(3) 0.004(4)
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'
Br Br -0.2901 2.4595 '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'
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
N1 Pt1 N1 180.0 2_666 .
N1 Pt1 Br1 90.1(2) 2_666 .
N1 Pt1 Br1 89.9(2) . .
N1 Pt1 Br1 89.9(2) 2_666 2_666
N1 Pt1 Br1 90.1(2) . 2_666
Br1 Pt1 Br1 180.0 . 2_666
C5 N1 C1 119.5(7) . .
C5 N1 Pt1 120.2(6) . .
C1 N1 Pt1 120.3(6) . .
N1 C1 C2 121.4(8) . .
N1 C1 H1 119.3 . .
C2 C1 H1 119.3 . .
C1 C2 C3 119.4(9) . .
C1 C2 H2 120.3 . .
C3 C2 H2 120.3 . .
C4 C3 C2 118.9(8) . .
C4 C3 H3 120.6 . .
C2 C3 H3 120.6 . .
C3 C4 C5 119.5(8) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
N1 C5 C4 121.2(8) . .
N1 C5 H5 119.4 . .
C4 C5 H5 119.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 N1 2.035(6) 2_666
Pt1 N1 2.035(6) .
Pt1 Br1 2.4246(10) .
Pt1 Br1 2.4246(10) 2_666
N1 C5 1.340(11) .
N1 C1 1.343(10) .
C1 C2 1.371(12) .
C1 H1 0.9400 .
C2 C3 1.380(13) .
C2 H2 0.9400 .
C3 C4 1.374(14) .
C3 H3 0.9400 .
C4 C5 1.378(12) .
C4 H4 0.9400 .
C5 H5 0.9400 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C5 N1 C1 C2 -1.1(13) . . . .
Pt1 N1 C1 C2 177.7(7) . . . .
N1 C1 C2 C3 0.9(14) . . . .
C1 C2 C3 C4 0.4(14) . . . .
C2 C3 C4 C5 -1.6(15) . . . .
C1 N1 C5 C4 -0.2(14) . . . .
Pt1 N1 C5 C4 -178.9(7) . . . .
C3 C4 C5 N1 1.5(15) . . . .
