#------------------------------------------------------------------------------
#$Date: 2019-11-28 15:33:49 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244041 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/55/7125564.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_7125564
loop_
_publ_author_name
'Berkei, Michael'
'Bickley, Jamie F.'
'Heaton, Brian T.'
'Steiner, Alexander'
_publ_section_title
;
 Polymeric anionic networks using dibromine as a crosslinker; the
 preparation and crystal structure of [(C4H9)4N]2[Pt2Br10].(Br2)7 and
 [(C4H9)4N]2[PtBr4Cl2].(Br2)6.
;
_journal_issue                   18
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2180
_journal_page_last               2181
_journal_paper_doi               10.1039/b205712n
_journal_year                    2002
_chemical_formula_sum            'C32 H72 Br16 Cl2 N2 Pt'
_chemical_formula_weight         2029.47
_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_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                 108.671(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.604(6)
_cell_length_b                   15.530(8)
_cell_length_c                   17.764(9)
_cell_measurement_reflns_used    3479
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      48.038
_cell_measurement_theta_min      4.555
_cell_volume                     3033(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Apex CCD area detector'
_diffrn_measurement_method       '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  0.0638
_diffrn_reflns_av_sigmaI/netI    0.1079
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12055
_diffrn_reflns_theta_full        22.49
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    12.966
_exptl_absorpt_correction_T_max  0.4236
_exptl_absorpt_correction_T_min  0.1122
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1900
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.050
_refine_diff_density_min         -2.314
_refine_diff_density_rms         0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3949
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0822
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+126.5514P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1979
_refine_ls_wR_factor_ref         0.2059
_reflns_number_gt                3367
_reflns_number_total             3949
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205712n.txt
_cod_data_source_block           mibe7m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/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      'P 21/c'
_cod_database_code               7125564
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.58319(19) 0.14625(14) 0.01469(15) 0.0560(6) Uani 1 1 d . . .
Br2 Br 0.70993(16) -0.05610(13) 0.03603(13) 0.0442(6) Uani 1 1 d . . .
Br3 Br 0.9189(5) 0.2191(5) 0.2974(3) 0.078(2) Uiso 0.641(16) 1 d PD A 1
Br3' Br 0.9536(10) 0.1728(11) 0.2983(6) 0.101(5) Uiso 0.359(16) 1 d PD A 2
Br4 Br 0.7877(3) 0.1595(3) 0.18424(18) 0.1026(12) Uani 1 1 d D . .
Br5 Br 0.72253(18) 0.76311(14) 0.04844(10) 0.0421(5) Uani 1 1 d D . .
Br6 Br 0.7480(3) 0.61245(17) 0.05690(14) 0.0726(8) Uani 1 1 d D . .
Br7 Br 1.0182(2) 0.18972(19) 0.97235(15) 0.0670(7) Uani 1 1 d D . .
Br8 Br 0.8274(2) 0.16045(17) 0.98292(15) 0.0649(7) Uani 1 1 d D . .
C1 C 0.7195(17) 0.6906(14) 0.7667(11) 0.042(5) Uani 1 1 d . C .
H1A H 0.7602 0.7159 0.7307 0.050 Uiso 1 1 calc R . .
H1B H 0.6734 0.6396 0.7395 0.050 Uiso 1 1 calc R . .
C2 C 0.819(2) 0.6595(17) 0.8424(12) 0.061(6) Uani 1 1 d . . .
H2A H 0.8634 0.7098 0.8719 0.073 Uiso 1 1 calc R . .
H2B H 0.7801 0.6292 0.8771 0.073 Uiso 1 1 calc R . .
C3 C 0.905(2) 0.6004(19) 0.8220(14) 0.073(8) Uani 1 1 d . . .
H3A H 0.8595 0.5505 0.7925 0.088 Uiso 1 1 calc R . .
H3B H 0.9419 0.6310 0.7863 0.088 Uiso 1 1 calc R . .
C4 C 1.003(3) 0.569(2) 0.8912(16) 0.091(10) Uani 1 1 d . . .
H4A H 1.0567 0.6169 0.9156 0.137 Uiso 1 1 calc R . .
H4B H 1.0489 0.5244 0.8745 0.137 Uiso 1 1 calc R . .
H4C H 0.9672 0.5449 0.9298 0.137 Uiso 1 1 calc R . .
C5 C 0.693(2) 0.8334(14) 0.8239(11) 0.048(6) Uani 1 1 d . C .
H5A H 0.7346 0.8152 0.8794 0.058 Uiso 1 1 calc R . .
H5B H 0.6293 0.8756 0.8252 0.058 Uiso 1 1 calc R . .
C6 C 0.786(2) 0.8796(15) 0.7924(12) 0.053(6) Uani 1 1 d . . .
H6A H 0.8552 0.8405 0.7968 0.063 Uiso 1 1 calc R . .
H6B H 0.7474 0.8939 0.7356 0.063 Uiso 1 1 calc R . .
C7 C 0.832(3) 0.9600(17) 0.8380(15) 0.072(7) Uani 1 1 d . . .
H7A H 0.8696 0.9457 0.8949 0.086 Uiso 1 1 calc R . .
H7B H 0.7625 0.9993 0.8332 0.086 Uiso 1 1 calc R . .
C8 C 0.924(3) 1.0046(18) 0.8075(18) 0.087(9) Uani 1 1 d . . .
H8A H 0.9912 0.9651 0.8106 0.130 Uiso 1 1 calc R . .
H8B H 0.9556 1.0557 0.8400 0.130 Uiso 1 1 calc R . .
H8C H 0.8850 1.0221 0.7521 0.130 Uiso 1 1 calc R . .
C9 C 0.549(2) 0.7161(15) 0.8244(12) 0.051(6) Uani 1 1 d . C .
H9A H 0.6029 0.7008 0.8784 0.061 Uiso 1 1 calc R . .
H9B H 0.4928 0.7613 0.8306 0.061 Uiso 1 1 calc R . .
C10 C 0.478(2) 0.6408(18) 0.7905(16) 0.068(7) Uani 1 1 d D . .
H10A H 0.5264 0.6057 0.7652 0.082 Uiso 1 1 calc R B 1
H10B H 0.4050 0.6608 0.7476 0.082 Uiso 1 1 calc R B 1
C11 C 0.435(6) 0.582(3) 0.844(3) 0.17(2) Uiso 0.86(5) 1 d PD C 1
H11A H 0.3794 0.5382 0.8100 0.205 Uiso 0.86(5) 1 calc PR C 1
H11B H 0.5059 0.5509 0.8794 0.205 Uiso 0.86(5) 1 calc PR C 1
C12 C 0.374(6) 0.624(4) 0.890(4) 0.17(3) Uiso 0.86(5) 1 d PD C 1
H12A H 0.3496 0.5815 0.9235 0.259 Uiso 0.86(5) 1 calc PR C 1
H12B H 0.3008 0.6527 0.8556 0.259 Uiso 0.86(5) 1 calc PR C 1
H12C H 0.4277 0.6667 0.9245 0.259 Uiso 0.86(5) 1 calc PR C 1
C11' C 0.368(6) 0.626(5) 0.818(6) 0.02(3) Uiso 0.14(5) 1 d PD C 2
H11C H 0.3697 0.6747 0.8543 0.019 Uiso 0.14(5) 1 calc PR C 2
H11D H 0.2971 0.6369 0.7698 0.019 Uiso 0.14(5) 1 calc PR C 2
C12' C 0.338(9) 0.553(5) 0.854(6) 0.02(3) Uiso 0.14(5) 1 d PD C 2
H12D H 0.2616 0.5633 0.8656 0.025 Uiso 0.14(5) 1 calc PR C 2
H12E H 0.4029 0.5405 0.9039 0.025 Uiso 0.14(5) 1 calc PR C 2
H12F H 0.3272 0.5031 0.8184 0.025 Uiso 0.14(5) 1 calc PR C 2
C13 C 0.5487(18) 0.7805(15) 0.6953(11) 0.046(5) Uani 1 1 d . C .
H13A H 0.6008 0.8058 0.6665 0.056 Uiso 1 1 calc R . .
H13B H 0.5128 0.7271 0.6669 0.056 Uiso 1 1 calc R . .
C14 C 0.446(2) 0.8428(16) 0.6897(12) 0.057(6) Uani 1 1 d D . .
H14A H 0.4791 0.8940 0.7227 0.068 Uiso 1 1 calc R . .
H14B H 0.3864 0.8150 0.7110 0.068 Uiso 1 1 calc R . .
C15 C 0.383(2) 0.8708(16) 0.6049(13) 0.063(6) Uani 1 1 d D . .
H15A H 0.4422 0.9022 0.5853 0.075 Uiso 1 1 calc R . .
H15B H 0.3570 0.8189 0.5714 0.075 Uiso 1 1 calc R . .
C16 C 0.279(2) 0.9248(19) 0.5959(17) 0.081(8) Uani 1 1 d D . .
H16A H 0.2217 0.8950 0.6168 0.122 Uiso 1 1 calc R . .
H16B H 0.2402 0.9378 0.5395 0.122 Uiso 1 1 calc R . .
H16C H 0.3056 0.9786 0.6253 0.122 Uiso 1 1 calc R . .
Cl1 Cl 0.5149(5) -0.0039(4) 0.1355(2) 0.0505(15) Uani 1 1 d . . .
N1 N 0.6298(15) 0.7555(11) 0.7777(9) 0.040(4) Uani 1 1 d . . .
Pt1 Pt 0.5000 0.0000 0.0000 0.0259(3) Uani 1 2 d S . .
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'
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
_geom_angle_site_symmetry_3
Br3 Br4 Br3' 20.6(3) . .
N1 C1 C2 116.7(15) . .
C3 C2 C1 110.8(17) . .
C4 C3 C2 114(2) . .
N1 C5 C6 116.5(15) . .
C7 C6 C5 111.2(18) . .
C6 C7 C8 111(2) . .
C10 C9 N1 117.1(17) . .
C9 C10 C11 119(3) . .
C9 C10 C11' 114(4) . .
C11 C10 C11' 40(4) . .
C12 C11 C10 114(4) . .
C12' C11' C10 129(7) . .
C14 C13 N1 117.4(15) . .
C13 C14 C15 111.7(17) . .
C16 C15 C14 114(2) . .
C1 N1 C5 111.9(16) . .
C1 N1 C13 106.6(13) . .
C5 N1 C13 111.2(16) . .
C1 N1 C9 111.3(16) . .
C5 N1 C9 107.0(14) . .
C13 N1 C9 108.8(16) . .
Cl1 Pt1 Cl1 180.0(4) . 3_655
Cl1 Pt1 Br1 90.99(16) . .
Cl1 Pt1 Br1 89.01(16) 3_655 .
Cl1 Pt1 Br1 89.01(16) . 3_655
Cl1 Pt1 Br1 90.99(16) 3_655 3_655
Br1 Pt1 Br1 180.00(4) . 3_655
Cl1 Pt1 Br2 90.99(13) . 3_655
Cl1 Pt1 Br2 89.01(13) 3_655 3_655
Br1 Pt1 Br2 91.31(8) . 3_655
Br1 Pt1 Br2 88.69(8) 3_655 3_655
Cl1 Pt1 Br2 89.01(13) . .
Cl1 Pt1 Br2 90.99(13) 3_655 .
Br1 Pt1 Br2 88.69(8) . .
Br1 Pt1 Br2 91.31(8) 3_655 .
Br2 Pt1 Br2 180.00(13) 3_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Pt1 2.449(2) .
Br2 Pt1 2.471(2) .
Br3 Br4 2.293(5) .
Br3' Br4 2.314(9) .
Br5 Br6 2.357(3) .
Br7 Br8 2.326(4) .
C1 N1 1.51(2) .
C1 C2 1.54(3) .
C2 C3 1.49(3) .
C3 C4 1.46(3) .
C5 N1 1.51(3) .
C5 C6 1.55(3) .
C6 C7 1.49(3) .
C7 C8 1.52(4) .
C9 C10 1.45(3) .
C9 N1 1.56(2) .
C10 C11 1.51(3) .
C10 C11' 1.51(3) .
C11 C12 1.42(3) .
C11' C12' 1.42(3) .
C13 C14 1.51(3) .
C13 N1 1.52(2) .
C14 C15 1.51(3) .
C15 C16 1.43(3) .
Cl1 Pt1 2.358(4) .
Pt1 Cl1 2.358(4) 3_655
Pt1 Br1 2.449(2) 3_655
Pt1 Br2 2.471(2) 3_655
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
N1 C1 C2 C3 -176(2)
C1 C2 C3 C4 179(2)
N1 C5 C6 C7 174.2(19)
C5 C6 C7 C8 179(2)
N1 C9 C10 C11 158(3)
N1 C9 C10 C11' -157(4)
C9 C10 C11 C12 52(6)
C11' C10 C11 C12 -42(7)
C9 C10 C11' C12' -124(9)
C11 C10 C11' C12' -17(8)
N1 C13 C14 C15 173(2)
C13 C14 C15 C16 176(2)
C2 C1 N1 C5 54(2)
C2 C1 N1 C13 175.9(19)
C2 C1 N1 C9 -66(2)
C6 C5 N1 C1 53(2)
C6 C5 N1 C13 -66(2)
C6 C5 N1 C9 175.4(17)
C14 C13 N1 C1 177(2)
C14 C13 N1 C5 -60(2)
C14 C13 N1 C9 57(2)
C10 C9 N1 C1 -58(2)
C10 C9 N1 C5 178.9(19)
C10 C9 N1 C13 59(2)
