#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:39:31 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223832 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/98/7049829.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_7049829
loop_
_publ_author_name
'Afrin, Unjila'
'Iguchi, Hiroaki'
'Mian, Mohammad Rasel'
'Takaishi, Shinya'
'Yamakawa, Hiromichi'
'Terashige, Tsubasa'
'Miyamoto, Tatsuya'
'Okamoto, Hiroshi'
'Yamashita, Masahiro'
_publ_section_title
;
 MX-type single chain complexes with an aromatic in-plane ligand:
 incorporation of aromatic interactions for stabilizing the chain
 structure.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7828
_journal_page_last               7834
_journal_paper_doi               10.1039/c9dt00784a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C12 H16 N4 Pt 2+, 2(Br 1-)'
_chemical_formula_sum            'C12 H16 Br2 N4 Pt'
_chemical_formula_weight         571.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-04-19 deposited with the CCDC.    2019-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                110.7541(12)
_cell_angle_beta                 100.1651(14)
_cell_angle_gamma                99.2081(14)
_cell_formula_units_Z            1
_cell_length_a                   6.9135(5)
_cell_length_b                   7.2643(5)
_cell_length_c                   8.2243(6)
_cell_measurement_reflns_used    3766
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      31.62
_cell_measurement_theta_min      2.74
_cell_volume                     368.89(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5084
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.672
_diffrn_reflns_theta_min         2.737
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    14.917
_exptl_absorpt_correction_T_max  0.468
_exptl_absorpt_correction_T_min  0.358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.571
_exptl_crystal_description       needle
_exptl_crystal_F_000             264
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: water/acetone'
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.137
_refine_diff_density_min         -1.103
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         2473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0257
_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)+(0.0197P)²+0.3605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0503
_refine_ls_wR_factor_ref         0.0506
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2459
_reflns_number_total             2473
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00784a2.cif
_cod_data_source_block           20180524ptampbr2_rt_5_0m
_cod_depositor_comments
'Adding full bibliography for 7049828--7049831.cif.'
_cod_database_code               7049829
_shelx_shelxl_version_number     2018/3
_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   0.247
_shelx_estimated_absorpt_t_max   0.468
_exptl_absorpt_special_details
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction.
wR2(int) was 0.0902 before and 0.0343 after correction.
;
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
Pt1 Pt 0.000000 0.000000 0.500000 0.02256(6) Uani 1 2 d S . P
N1 N 0.2723(4) 0.1484(4) 0.5019(3) 0.0257(5) Uani 1 1 d . . .
C1 C 0.3296(6) 0.1506(5) 0.3537(5) 0.0328(7) Uani 1 1 d . . .
H1 H 0.235554 0.088241 0.242637 0.039 Uiso 1 1 calc R U .
C2 C 0.5230(6) 0.2425(6) 0.3627(5) 0.0360(8) Uani 1 1 d . . .
H2 H 0.558806 0.242983 0.259008 0.043 Uiso 1 1 calc R U .
C3 C 0.6636(6) 0.3339(5) 0.5262(5) 0.0358(8) Uani 1 1 d . . .
H3 H 0.796010 0.394293 0.534133 0.043 Uiso 1 1 calc R U .
C4 C 0.6050(6) 0.3344(5) 0.6783(5) 0.0356(7) Uani 1 1 d . . .
H4 H 0.697469 0.397067 0.790207 0.043 Uiso 1 1 calc R U .
C5 C 0.4085(5) 0.2415(5) 0.6635(4) 0.0271(6) Uani 1 1 d . . .
C6 C 0.3322(6) 0.2406(6) 0.8211(5) 0.0381(8) Uani 1 1 d . . .
H5 H 0.424689 0.195605 0.893602 0.046 Uiso 1 1 calc R U .
H6 H 0.329594 0.377819 0.894346 0.046 Uiso 1 1 calc R U .
N2 N 0.1289(5) 0.1082(5) 0.7690(4) 0.0358(7) Uani 1 1 d . . .
H7 H 0.050227 0.177053 0.828275 0.043 Uiso 1 1 calc R U .
H8 H 0.136195 0.004072 0.800921 0.043 Uiso 1 1 calc R U .
Br1 Br 0.88347(6) 0.28620(6) 0.09982(5) 0.04186(9) Uani 1 1 d . . .
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'
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
_geom_angle_site_symmetry_3
N1 Pt1 N1 180.0 . 2_556
N1 Pt1 N2 98.18(11) . 2_556
N1 Pt1 N2 81.82(11) 2_556 2_556
N1 Pt1 N2 81.82(11) . .
N1 Pt1 N2 98.18(11) 2_556 .
N2 Pt1 N2 180.00(18) 2_556 .
C1 N1 C5 119.0(3) . .
C1 N1 Pt1 124.6(2) . .
C5 N1 Pt1 116.2(2) . .
N1 C1 C2 121.7(3) . .
C1 C2 C3 119.5(3) . .
C2 C3 C4 118.9(3) . .
C3 C4 C5 119.7(3) . .
N1 C5 C4 121.1(3) . .
N1 C5 C6 116.0(3) . .
C4 C5 C6 122.9(3) . .
N2 C6 C5 112.5(3) . .
C6 N2 Pt1 112.7(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 N1 2.008(3) .
Pt1 N1 2.008(3) 2_556
Pt1 N2 2.038(3) 2_556
Pt1 N2 2.038(3) .
N1 C1 1.351(4) .
N1 C5 1.352(4) .
C1 C2 1.372(5) .
C2 C3 1.376(5) .
C3 C4 1.380(5) .
C4 C5 1.381(5) .
C5 C6 1.485(5) .
C6 N2 1.465(5) .
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
C5 N1 C1 C2 0.9(5)
Pt1 N1 C1 C2 -175.1(3)
N1 C1 C2 C3 0.5(5)
C1 C2 C3 C4 -1.3(5)
C2 C3 C4 C5 0.9(5)
C1 N1 C5 C4 -1.3(5)
Pt1 N1 C5 C4 174.9(3)
C1 N1 C5 C6 177.4(3)
Pt1 N1 C5 C6 -6.3(4)
C3 C4 C5 N1 0.4(5)
C3 C4 C5 C6 -178.2(3)
N1 C5 C6 N2 9.6(5)
C4 C5 C6 N2 -171.7(3)
C5 C6 N2 Pt1 -8.2(4)
