#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:07:26 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180124 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/22/7102271.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_7102271
loop_
_publ_author_name
'Dechambenoit, Pierre'
'Ferlay, Sylvie'
'Hosseini, Mir Wais'
'Kyritsakas, Nathalie'
_publ_section_title
;
 Molecular tectonics: polymorphism and enhancement of network
 dimensionality by a combination of primary and secondary hydrogen bond
 sites.
;
_journal_issue                   44
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4626
_journal_page_last               4628
_journal_paper_doi               10.1039/b708997j
_journal_year                    2007
_chemical_formula_moiety         'C14 H20 N4 O2, C4 N4 Pt'
_chemical_formula_sum            'C18 H20 N8 O2 Pt'
_chemical_formula_weight         575.51
_chemical_name_systematic
;

?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                67.893(2)
_cell_angle_beta                 69.080(2)
_cell_angle_gamma                69.861(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0141(3)
_cell_length_b                   10.7311(4)
_cell_length_c                   10.7497(4)
_cell_measurement_reflns_used    3138
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     969.85(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      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0736
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18020
_diffrn_reflns_theta_full        30.11
_diffrn_reflns_theta_max         30.11
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    7.267
_exptl_absorpt_correction_T_max  0.5302
_exptl_absorpt_correction_T_min  0.4759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.971
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.226
_refine_diff_density_min         -1.867
_refine_diff_density_rms         0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         5654
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0356
_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)+(0.0274P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                3297
_reflns_number_total             5654
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708997j.txt
_cod_data_source_block           e811a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7102271
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.3366(6) 0.2533(6) 0.3484(6) 0.0147(12) Uani 1 1 d .
N1 N 0.1947(5) 0.2980(5) 0.4060(5) 0.0172(11) Uani 1 1 d .
H1A H 0.1518 0.2513 0.4894 0.021 Uiso 1 1 calc R
C2 C 0.1108(6) 0.4266(6) 0.3284(6) 0.0196(13) Uani 1 1 d .
H2A H 0.0198 0.4645 0.3926 0.023 Uiso 1 1 calc R
H2B H 0.0827 0.4084 0.2586 0.023 Uiso 1 1 calc R
C3 C 0.2054(6) 0.5280(6) 0.2577(6) 0.0221(14) Uani 1 1 d .
H3 H 0.1488 0.6180 0.2070 0.027 Uiso 1 1 calc R
O1 O 0.2439(5) 0.5478(5) 0.3615(5) 0.0314(11) Uani 1 1 d .
H1 H 0.2828 0.6155 0.3269 0.047 Uiso 1 1 calc R
C4 C 0.3412(7) 0.4701(7) 0.1551(7) 0.0266(15) Uani 1 1 d .
H4A H 0.3138 0.4734 0.0739 0.032 Uiso 1 1 calc R
H4B H 0.4144 0.5260 0.1217 0.032 Uiso 1 1 calc R
N2 N 0.4041(5) 0.3257(5) 0.2268(5) 0.0188(11) Uani 1 1 d .
H2C H 0.4930 0.2851 0.1857 0.023 Uiso 1 1 calc R
C5 C 0.4212(6) 0.1229(6) 0.4258(6) 0.0159(12) Uani 1 1 d .
C6 C 0.3518(6) 0.0170(6) 0.5174(6) 0.0151(12) Uani 1 1 d .
H6 H 0.2499 0.0296 0.5289 0.018 Uiso 1 1 calc R
C7 C 0.5717(6) 0.1048(6) 0.4091(6) 0.0159(12) Uani 1 1 d .
H7 H 0.6201 0.1760 0.3475 0.019 Uiso 1 1 calc R
C8 C 0.2532(6) 0.3401(6) 0.8447(6) 0.0138(12) Uani 1 1 d .
N3 N 0.2979(5) 0.2066(6) 0.9013(6) 0.0188(11) Uani 1 1 d .
H3A H 0.2565 0.1687 0.9890 0.023 Uiso 1 1 calc R
C9 C 0.4157(6) 0.1200(6) 0.8198(6) 0.0180(13) Uani 1 1 d .
H9A H 0.3740 0.0893 0.7687 0.022 Uiso 1 1 calc R
H9B H 0.4654 0.0366 0.8825 0.022 Uiso 1 1 calc R
C10 C 0.5254(6) 0.2032(6) 0.7185(6) 0.0180(12) Uani 1 1 d .
H10 H 0.6009 0.1474 0.6567 0.022 Uiso 1 1 calc R
O2 O 0.5972(5) 0.2382(5) 0.7889(5) 0.0272(10) Uani 1 1 d .
H2 H 0.6629 0.1690 0.8159 0.041 Uiso 1 1 calc R
C11 C 0.4495(6) 0.3353(6) 0.6309(6) 0.0235(14) Uani 1 1 d .
H11A H 0.5178 0.3970 0.5787 0.028 Uiso 1 1 calc R
H11B H 0.4211 0.3148 0.5627 0.028 Uiso 1 1 calc R
N4 N 0.3172(5) 0.4056(5) 0.7186(5) 0.0197(11) Uani 1 1 d .
H4 H 0.2797 0.4946 0.6850 0.024 Uiso 1 1 calc R
C12 C 0.1232(6) 0.4237(6) 0.9262(6) 0.0140(11) Uani 1 1 d .
C13 C 0.0072(6) 0.3632(6) 1.0133(6) 0.0167(12) Uani 1 1 d .
H13 H 0.0129 0.2700 1.0226 0.020 Uiso 1 1 calc R
C14 C -0.1178(6) 0.4402(6) 1.0872(6) 0.0154(12) Uani 1 1 d .
H14 H -0.1984 0.4004 1.1459 0.018 Uiso 1 1 calc R
Pt1 Pt 0.0000 0.0000 0.5000 0.01376(10) Uani 1 2 d S
C15 C 0.1285(6) 0.0392(6) 0.3044(6) 0.0200(13) Uani 1 1 d .
N5 N 0.2023(5) 0.0627(6) 0.1939(6) 0.0255(12) Uani 1 1 d .
C16 C -0.1297(6) 0.1916(6) 0.4480(6) 0.0180(12) Uani 1 1 d .
N6 N -0.2057(5) 0.2988(6) 0.4171(5) 0.0234(12) Uani 1 1 d .
Pt2 Pt 1.0000 0.0000 0.0000 0.01498(11) Uani 1 2 d S
C17 C 0.9461(6) -0.1279(6) 0.1910(6) 0.0178(12) Uani 1 1 d .
N7 N 0.9107(6) -0.2003(6) 0.2996(5) 0.0300(14) Uani 1 1 d .
C18 C 0.8062(6) 0.1352(6) 0.0419(6) 0.0181(12) Uani 1 1 d .
N8 N 0.6965(5) 0.2117(6) 0.0694(5) 0.0267(13) 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'
O O 0.0106 0.0060 '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
N2 C1 N1 121.3(5) . .
N2 C1 C5 119.7(5) . .
N1 C1 C5 118.9(6) . .
C1 N1 C2 118.8(5) . .
C1 N1 H1A 120.6 . .
C2 N1 H1A 120.6 . .
N1 C2 C3 108.2(5) . .
N1 C2 H2A 110.0 . .
C3 C2 H2A 110.0 . .
N1 C2 H2B 110.0 . .
C3 C2 H2B 110.0 . .
H2A C2 H2B 108.4 . .
O1 C3 C2 107.5(5) . .
O1 C3 C4 111.4(5) . .
C2 C3 C4 109.0(5) . .
O1 C3 H3 109.6 . .
C2 C3 H3 109.6 . .
C4 C3 H3 109.6 . .
C3 O1 H1 109.5 . .
N2 C4 C3 108.2(5) . .
N2 C4 H4A 110.1 . .
C3 C4 H4A 110.1 . .
N2 C4 H4B 110.1 . .
C3 C4 H4B 110.1 . .
H4A C4 H4B 108.4 . .
C1 N2 C4 124.5(5) . .
C1 N2 H2C 117.8 . .
C4 N2 H2C 117.8 . .
C6 C5 C7 119.5(5) . .
C6 C5 C1 120.2(5) . .
C7 C5 C1 120.2(6) . .
C7 C6 C5 121.2(5) 2_656 .
C7 C6 H6 119.4 2_656 .
C5 C6 H6 119.4 . .
C6 C7 C5 119.3(6) 2_656 .
C6 C7 H7 120.3 2_656 .
C5 C7 H7 120.3 . .
N4 C8 N3 123.1(5) . .
N4 C8 C12 117.5(5) . .
N3 C8 C12 119.4(5) . .
C8 N3 C9 120.6(5) . .
C8 N3 H3A 119.7 . .
C9 N3 H3A 119.7 . .
N3 C9 C10 108.9(5) . .
N3 C9 H9A 109.9 . .
C10 C9 H9A 109.9 . .
N3 C9 H9B 109.9 . .
C10 C9 H9B 109.9 . .
H9A C9 H9B 108.3 . .
O2 C10 C11 107.9(5) . .
O2 C10 C9 111.3(5) . .
C11 C10 C9 110.4(5) . .
O2 C10 H10 109.1 . .
C11 C10 H10 109.1 . .
C9 C10 H10 109.1 . .
C10 O2 H2 109.5 . .
N4 C11 C10 110.4(5) . .
N4 C11 H11A 109.6 . .
C10 C11 H11A 109.6 . .
N4 C11 H11B 109.6 . .
C10 C11 H11B 109.6 . .
H11A C11 H11B 108.1 . .
C8 N4 C11 122.3(5) . .
C8 N4 H4 118.9 . .
C11 N4 H4 118.9 . .
C13 C12 C14 121.1(5) . 2_567
C13 C12 C8 118.3(5) . .
C14 C12 C8 120.6(5) 2_567 .
C12 C13 C14 119.6(5) . .
C12 C13 H13 120.2 . .
C14 C13 H13 120.2 . .
C12 C14 C13 119.3(5) 2_567 .
C12 C14 H14 120.3 2_567 .
C13 C14 H14 120.3 . .
C15 Pt1 C15 180.0 2_556 .
C15 Pt1 C16 91.3(2) 2_556 .
C15 Pt1 C16 88.7(2) . .
C15 Pt1 C16 88.7(2) 2_556 2_556
C15 Pt1 C16 91.3(2) . 2_556
C16 Pt1 C16 180.0 . 2_556
N5 C15 Pt1 178.9(6) . .
N6 C16 Pt1 177.9(6) . .
C17 Pt2 C17 180.0 . 2_755
C17 Pt2 C18 89.9(2) . .
C17 Pt2 C18 90.1(2) 2_755 .
C17 Pt2 C18 90.1(2) . 2_755
C17 Pt2 C18 89.9(2) 2_755 2_755
C18 Pt2 C18 180.000(1) . 2_755
N7 C17 Pt2 177.7(6) . .
N8 C18 Pt2 177.9(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.318(8) .
C1 N1 1.326(7) .
C1 C5 1.476(8) .
N1 C2 1.463(7) .
N1 H1A 0.8800 .
C2 C3 1.493(9) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 O1 1.408(7) .
C3 C4 1.521(8) .
C3 H3 1.0000 .
O1 H1 0.8400 .
C4 N2 1.472(8) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
N2 H2C 0.8800 .
C5 C6 1.399(8) .
C5 C7 1.404(7) .
C6 C7 1.373(7) 2_656
C6 H6 0.9500 .
C7 C6 1.373(7) 2_656
C7 H7 0.9500 .
C8 N4 1.309(8) .
C8 N3 1.312(7) .
C8 C12 1.497(7) .
N3 C9 1.464(6) .
N3 H3A 0.8800 .
C9 C10 1.510(8) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 O2 1.421(7) .
C10 C11 1.496(8) .
C10 H10 1.0000 .
O2 H2 0.8400 .
C11 N4 1.473(7) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
N4 H4 0.8800 .
C12 C13 1.391(8) .
C12 C14 1.397(8) 2_567
C13 C14 1.397(7) .
C13 H13 0.9500 .
C14 C12 1.397(8) 2_567
C14 H14 0.9500 .
Pt1 C15 2.007(6) 2_556
Pt1 C15 2.007(6) .
Pt1 C16 2.010(6) .
Pt1 C16 2.010(6) 2_556
C15 N5 1.139(8) .
C16 N6 1.142(7) .
Pt2 C17 1.997(6) .
Pt2 C17 1.997(6) 2_755
Pt2 C18 2.001(5) .
Pt2 C18 2.001(5) 2_755
C17 N7 1.142(8) .
C18 N8 1.139(7) .
