#------------------------------------------------------------------------------
#$Date: 2019-11-23 11:56:16 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233192 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/86/4348616.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_4348616
loop_
_publ_author_name
'Kang, Jiajia'
'Zhang, Xiaoxin'
'Zhou, Huajun'
'Gai, Xuqiao'
'Jia, Ting'
'Xu, Liang'
'Zhang, Jianjun'
'Li, Yanqin'
'Ni, Jun'
_publ_section_title
;
 1-D "Platinum Wire" Stacking Structure Built of Platinum(II)
 Diimine Bis(σ-acetylide) Units with Luminescence in the NIR Region.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10208
_journal_page_last               10217
_journal_paper_doi               10.1021/acs.inorgchem.6b01426
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C241 H194 Br16 Cl2 N16 Pt8'
_chemical_formula_weight         6224.30
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/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                 96.533(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   22.200(12)
_cell_length_b                   21.156(12)
_cell_length_c                   13.262(7)
_cell_measurement_reflns_used    3564
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.37
_cell_measurement_theta_min      2.47
_cell_volume                     6188(6)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15210
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    7.158
_exptl_absorpt_correction_T_max  0.584
_exptl_absorpt_correction_T_min  0.507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2970
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.200
_refine_diff_density_min         -1.056
_refine_diff_density_rms         0.109
_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     325
_refine_ls_number_reflns         5424
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0425
_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)+(0.0631P)²+1.8700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1319
_reflns_number_gt                3077
_reflns_number_total             5424
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01426_si_004.cif
_cod_data_source_block           a
_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
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      c2/c
_cod_database_code               4348616
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.015956(17) 0.500473(15) 0.37990(2) 0.06609(16) Uani 1 1 d .
Br1 Br -0.15046(6) 0.23649(5) 0.32420(10) 0.1208(5) Uani 1 1 d .
C5 C -0.0920(4) 0.4214(4) 0.3542(6) 0.063(2) Uani 1 1 d .
N2 N -0.0711(3) 0.5328(3) 0.3608(5) 0.0671(18) Uani 1 1 d .
C7 C -0.1755(5) 0.5019(4) 0.3316(7) 0.079(3) Uani 1 1 d .
H7 H -0.2047 0.4702 0.3233 0.094 Uiso 1 1 calc R
C4 C -0.1286(4) 0.3688(4) 0.3417(6) 0.073(2) Uani 1 1 d .
H4 H -0.1705 0.3735 0.3309 0.088 Uiso 1 1 calc R
C13 C 0.2043(5) 0.4079(5) 0.4023(6) 0.075(2) Uani 1 1 d .
N1 N -0.0311(3) 0.4163(3) 0.3708(5) 0.0643(18) Uani 1 1 d .
C6 C -0.1149(5) 0.4869(4) 0.3500(6) 0.066(2) Uani 1 1 d .
C1 C -0.0075(4) 0.3579(5) 0.3763(6) 0.077(3) Uani 1 1 d .
H1 H 0.0344 0.3535 0.3888 0.092 Uiso 1 1 calc R
C2 C -0.0428(6) 0.3040(4) 0.3641(7) 0.088(3) Uani 1 1 d .
H2 H -0.0251 0.2641 0.3690 0.105 Uiso 1 1 calc R
C3 C -0.1038(5) 0.3106(4) 0.3450(7) 0.079(3) Uani 1 1 d .
Br2 Br -0.27522(5) 0.58760(6) 0.30011(10) 0.1215(5) Uani 1 1 d .
C11 C 0.0977(4) 0.4629(5) 0.3950(6) 0.069(2) Uani 1 1 d .
C22 C 0.0744(4) 0.6360(5) 0.3837(6) 0.082(3) Uani 1 1 d .
C9 C -0.1482(6) 0.6119(5) 0.3373(7) 0.084(3) Uani 1 1 d .
H9 H -0.1590 0.6544 0.3342 0.101 Uiso 1 1 calc R
C28 C 0.0596(5) 0.7502(6) 0.3671(8) 0.111(4) Uani 1 1 d .
H28 H 0.0179 0.7438 0.3565 0.133 Uiso 1 1 calc R
C23 C 0.0968(5) 0.6992(5) 0.3802(6) 0.077(2) Uani 1 1 d .
C21 C 0.0531(4) 0.5839(5) 0.3844(6) 0.076(2) Uani 1 1 d .
C8 C -0.1923(4) 0.5652(5) 0.3258(6) 0.078(3) Uani 1 1 d .
C24 C 0.1596(5) 0.7114(6) 0.3896(8) 0.109(3) Uani 1 1 d .
H24 H 0.1868 0.6779 0.3964 0.131 Uiso 1 1 calc R
C10 C -0.0889(5) 0.5944(4) 0.3532(6) 0.075(2) Uani 1 1 d .
H10 H -0.0593 0.6257 0.3591 0.090 Uiso 1 1 calc R
C12 C 0.1460(5) 0.4380(5) 0.3999(6) 0.078(3) Uani 1 1 d .
C18 C 0.2548(5) 0.4432(5) 0.4045(7) 0.093(3) Uani 1 1 d .
H18 H 0.2513 0.4870 0.4029 0.112 Uiso 1 1 calc R
C14 C 0.2125(5) 0.3424(6) 0.4015(8) 0.104(3) Uani 1 1 d .
H14 H 0.1786 0.3164 0.3985 0.125 Uiso 1 1 calc R
C17 C 0.3117(6) 0.4162(7) 0.4091(10) 0.124(4) Uani 1 1 d .
H17 H 0.3460 0.4417 0.4143 0.149 Uiso 1 1 calc R
C16 C 0.3172(5) 0.3511(8) 0.4058(9) 0.113(4) Uani 1 1 d D
C15 C 0.2687(6) 0.3150(6) 0.4049(9) 0.112(4) Uani 1 1 d .
H15 H 0.2726 0.2713 0.4067 0.134 Uiso 1 1 calc R
C27 C 0.0820(7) 0.8119(6) 0.3689(9) 0.131(4) Uani 1 1 d .
H27 H 0.0549 0.8456 0.3649 0.157 Uiso 1 1 calc R
C25 C 0.1811(6) 0.7732(7) 0.3886(10) 0.126(4) Uani 1 1 d .
H25 H 0.2228 0.7797 0.3966 0.151 Uiso 1 1 calc R
C26 C 0.1442(8) 0.8243(6) 0.3767(11) 0.132(5) Uani 1 1 d D
C29 C 0.1687(9) 0.8900(7) 0.3739(15) 0.215(8) Uani 1 1 d D
H29A H 0.2047 0.8898 0.3388 0.258 Uiso 1 1 calc R
H29B H 0.1387 0.9168 0.3359 0.258 Uiso 1 1 calc R
C30 C 0.1835(14) 0.9158(10) 0.4729(16) 0.327(18) Uani 1 1 d D
H30A H 0.1688 0.8881 0.5221 0.490 Uiso 1 1 calc R
H30B H 0.1648 0.9565 0.4765 0.490 Uiso 1 1 calc R
H30C H 0.2267 0.9200 0.4868 0.490 Uiso 1 1 calc R
C19 C 0.3798(5) 0.3264(7) 0.4101(11) 0.194(7) Uani 1 1 d D
H19C H 0.3845 0.3101 0.3431 0.233 Uiso 1 1 calc R
H19D H 0.4068 0.3624 0.4211 0.233 Uiso 1 1 calc R
C20 C 0.4028(5) 0.2776(7) 0.4831(11) 0.36(2) Uani 1 1 d RD
H20D H 0.4448 0.2698 0.4768 0.539 Uiso 1 1 calc R
H20E H 0.3800 0.2394 0.4696 0.539 Uiso 1 1 calc R
H20F H 0.3986 0.2918 0.5507 0.539 Uiso 1 1 calc R
Cl1 Cl 0.5383(5) 0.4258(7) 0.6463(11) 0.69(7) Uani 0.25 1 d PRD
C01 C 0.5000 0.447(3) 0.7500 0.34(11) Uani 0.25 2 d SPD
H01A H 0.4699 0.4752 0.7156 0.409 Uiso 0.13 1 calc PR
H01B H 0.5301 0.4752 0.7844 0.409 Uiso 0.13 1 calc PR
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'
Cl Cl 0.1484 0.1585 '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
C21 Pt1 C11 88.9(4) . .
C21 Pt1 N2 95.3(3) . .
C11 Pt1 N2 175.7(3) . .
C21 Pt1 N1 174.5(3) . .
C11 Pt1 N1 96.5(3) . .
N2 Pt1 N1 79.4(3) . .
N1 C5 C4 121.6(8) . .
N1 C5 C6 114.5(8) . .
C4 C5 C6 123.9(8) . .
C10 N2 C6 118.3(8) . .
C10 N2 Pt1 126.4(6) . .
C6 N2 Pt1 115.2(6) . .
C6 C7 C8 118.8(9) . .
C6 C7 H7 120.6 . .
C8 C7 H7 120.6 . .
C3 C4 C5 120.1(9) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C18 C13 C14 116.2(10) . .
C18 C13 C12 120.0(9) . .
C14 C13 C12 123.8(10) . .
C1 N1 C5 117.3(8) . .
C1 N1 Pt1 126.9(6) . .
C5 N1 Pt1 115.7(5) . .
N2 C6 C7 121.5(8) . .
N2 C6 C5 115.1(8) . .
C7 C6 C5 123.3(9) . .
N1 C1 C2 122.8(9) . .
N1 C1 H1 118.6 . .
C2 C1 H1 118.6 . .
C3 C2 C1 118.5(9) . .
C3 C2 H2 120.7 . .
C1 C2 H2 120.7 . .
C4 C3 C2 119.7(9) . .
C4 C3 Br1 122.8(8) . .
C2 C3 Br1 117.5(7) . .
C12 C11 Pt1 176.3(9) . .
C21 C22 C23 176.9(11) . .
C10 C9 C8 118.8(9) . .
C10 C9 H9 120.6 . .
C8 C9 H9 120.6 . .
C23 C28 C27 122.1(11) . .
C23 C28 H28 118.9 . .
C27 C28 H28 118.9 . .
C28 C23 C24 116.5(10) . .
C28 C23 C22 122.7(9) . .
C24 C23 C22 120.8(10) . .
C22 C21 Pt1 177.4(9) . .
C9 C8 C7 119.9(9) . .
C9 C8 Br2 120.0(8) . .
C7 C8 Br2 120.0(8) . .
C25 C24 C23 120.6(11) . .
C25 C24 H24 119.7 . .
C23 C24 H24 119.7 . .
C9 C10 N2 122.6(9) . .
C9 C10 H10 118.7 . .
N2 C10 H10 118.7 . .
C11 C12 C13 178.2(9) . .
C13 C18 C17 121.9(11) . .
C13 C18 H18 119.1 . .
C17 C18 H18 119.1 . .
C15 C14 C13 122.5(11) . .
C15 C14 H14 118.8 . .
C13 C14 H14 118.8 . .
C18 C17 C16 119.6(11) . .
C18 C17 H17 120.2 . .
C16 C17 H17 120.2 . .
C15 C16 C17 120.0(10) . .
C15 C16 C19 123.9(14) . .
C17 C16 C19 116.0(14) . .
C16 C15 C14 119.7(11) . .
C16 C15 H15 120.2 . .
C14 C15 H15 120.2 . .
C28 C27 C26 121.5(12) . .
C28 C27 H27 119.3 . .
C26 C27 H27 119.3 . .
C26 C25 C24 123.1(11) . .
C26 C25 H25 118.4 . .
C24 C25 H25 118.4 . .
C25 C26 C27 116.1(11) . .
C25 C26 C29 121.9(15) . .
C27 C26 C29 122.0(16) . .
C30 C29 C26 112.3(15) . .
C30 C29 H29A 109.1 . .
C26 C29 H29A 109.2 . .
C30 C29 H29B 109.1 . .
C26 C29 H29B 109.1 . .
H29A C29 H29B 107.9 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C20 C19 C16 122.0(8) . .
C20 C19 H19C 106.8 . .
C16 C19 H19C 106.8 . .
C20 C19 H19D 106.8 . .
C16 C19 H19D 106.8 . .
H19C C19 H19D 106.7 . .
C19 C20 H20D 109.5 . .
C19 C20 H20E 109.5 . .
H20D C20 H20E 109.5 . .
C19 C20 H20F 109.5 . .
H20D C20 H20F 109.5 . .
H20E C20 H20F 109.5 . .
Cl1 C01 Cl1 150(4) . 2_656
Cl1 C01 H01A 99.0 . .
Cl1 C01 H01A 99.0 2_656 .
Cl1 C01 H01B 99.0 . .
Cl1 C01 H01B 99.0 2_656 .
H01A C01 H01B 103.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C21 1.945(10) .
Pt1 C11 1.970(10) .
Pt1 N2 2.038(8) .
Pt1 N1 2.060(7) .
Br1 C3 1.882(9) .
C5 N1 1.350(10) .
C5 C4 1.376(11) .
C5 C6 1.476(11) .
N2 C10 1.362(10) .
N2 C6 1.370(11) .
C7 C6 1.378(14) .
C7 C8 1.390(11) .
C7 H7 0.9300 .
C4 C3 1.347(11) .
C4 H4 0.9300 .
C13 C18 1.344(12) .
C13 C14 1.398(13) .
C13 C12 1.439(13) .
N1 C1 1.341(10) .
C1 C2 1.383(13) .
C1 H1 0.9300 .
C2 C3 1.357(13) .
C2 H2 0.9300 .
Br2 C8 1.893(9) .
C11 C12 1.191(11) .
C22 C21 1.200(11) .
C22 C23 1.429(13) .
C9 C10 1.361(13) .
C9 C8 1.387(13) .
C9 H9 0.9300 .
C28 C23 1.358(13) .
C28 C27 1.396(14) .
C28 H28 0.9300 .
C23 C24 1.409(13) .
C24 C25 1.393(14) .
C24 H24 0.9300 .
C10 H10 0.9300 .
C18 C17 1.380(15) .
C18 H18 0.9300 .
C14 C15 1.372(14) .
C14 H14 0.9300 .
C17 C16 1.384(15) .
C17 H17 0.9300 .
C16 C15 1.319(15) .
C16 C19 1.478(8) .
C15 H15 0.9300 .
C27 C26 1.399(16) .
C27 H27 0.9300 .
C25 C26 1.354(16) .
C25 H25 0.9300 .
C26 C29 1.495(9) .
C29 C30 1.425(15) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C19 C20 1.4660 .
C19 H19C 0.9700 .
C19 H19D 0.9700 .
C20 H20D 0.9600 .
C20 H20E 0.9600 .
C20 H20F 0.9600 .
Cl1 C01 1.755(10) .
C01 Cl1 1.755(10) 2_656
C01 H01A 0.9700 .
C01 H01B 0.9700 .
