#------------------------------------------------------------------------------
#$Date: 2016-03-25 07:57:24 +0100 (vie 25 de mar de 2016) $
#$Revision: 179712 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/14/7001466.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_7001466
loop_
_publ_author_name
'Mukhopadhyay, Bhaswati Ghosh'
'Mukhopadhyay, Suman'
'Guedes da Silva, M. Fátima C.'
'Charmier, M. Adília Januário'
'Pombeiro, Armando J. L.'
_publ_section_title
;
 Synthesis of mono- and bis-tetrazolato complexes of Ni(II), Pt(II) and
 Cu(II) via 1,3-dipolar cycloadditions of 2-cyanopyridines with metal
 ligated azides in N,N,O-aminoiminophenolato complexes
;
_journal_issue                   24
_journal_name_full               'Dalton Transactions'
_journal_page_first              4778
_journal_page_last               4785
_journal_paper_doi               10.1039/b902007a
_journal_year                    2009
_chemical_formula_moiety         'C11 H15 N5 O Pt'
_chemical_formula_sum            'C11 H15 N5 O Pt'
_chemical_formula_weight         428.37
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.6391(7)
_cell_length_b                   12.7940(6)
_cell_length_c                   17.4002(9)
_cell_measurement_reflns_used    5986
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.54
_cell_measurement_theta_min      2.64
_cell_volume                     2591.1(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15662
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    10.827
_exptl_absorpt_correction_T_max  0.1792
_exptl_absorpt_correction_T_min  0.076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker sadabs'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.605
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2362
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0227
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0305P)²+2.8529P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0579
_reflns_number_gt                1859
_reflns_number_total             2362
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b902007a.txt
_cod_data_source_block           compound_4
_cod_original_cell_volume        2591.0(2)
_cod_database_code               7001466
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, 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
C1 C 0.5402(5) 0.3462(4) 0.6797(3) 0.0481(14) Uani 1 1 d . . .
H1A H 0.5130 0.4119 0.7036 0.058 Uiso 1 1 calc R . .
H1B H 0.4993 0.2873 0.7045 0.058 Uiso 1 1 calc R . .
C2 C 0.5139(5) 0.3474(5) 0.5956(3) 0.0507(15) Uani 1 1 d . . .
H2A H 0.4301 0.3407 0.5870 0.061 Uiso 1 1 calc R . .
H2B H 0.5403 0.4138 0.5722 0.061 Uiso 1 1 calc R . .
C3 C 0.5322(5) 0.2069(4) 0.5053(3) 0.0426(13) Uani 1 1 d . . .
H3 H 0.4590 0.2285 0.4870 0.051 Uiso 1 1 calc R . .
C4 C 0.5847(5) 0.1196(4) 0.4675(3) 0.0419(13) Uani 1 1 d . . .
C5 C 0.5179(6) 0.0658(5) 0.4134(3) 0.0515(15) Uani 1 1 d . . .
H5 H 0.4424 0.0901 0.4031 0.062 Uiso 1 1 calc R . .
C6 C 0.5571(6) -0.0202(5) 0.3750(3) 0.0575(17) Uani 1 1 d . . .
H6 H 0.5095 -0.0553 0.3389 0.069 Uiso 1 1 calc R . .
C7 C 0.6661(7) -0.0549(5) 0.3895(3) 0.0608(17) Uani 1 1 d . . .
H7 H 0.6947 -0.1141 0.3627 0.073 Uiso 1 1 calc R . .
C8 C 0.7351(5) -0.0049(5) 0.4425(4) 0.0550(16) Uani 1 1 d . . .
H8 H 0.8104 -0.0309 0.4514 0.066 Uiso 1 1 calc R . .
C9 C 0.6979(5) 0.0830(4) 0.4837(3) 0.0410(13) Uani 1 1 d . . .
C11 C 0.6868(6) 0.2959(4) 0.7725(3) 0.0561(17) Uani 1 1 d . . .
H11A H 0.6493 0.2280 0.7792 0.084 Uiso 1 1 calc R . .
H11B H 0.6551 0.3459 0.8096 0.084 Uiso 1 1 calc R . .
H11C H 0.7696 0.2885 0.7811 0.084 Uiso 1 1 calc R . .
C12 C 0.7242(5) 0.4371(4) 0.6845(4) 0.0531(15) Uani 1 1 d . . .
H12A H 0.7123 0.4642 0.6324 0.080 Uiso 1 1 calc R . .
H12B H 0.8066 0.4284 0.6940 0.080 Uiso 1 1 calc R . .
H12C H 0.6922 0.4864 0.7220 0.080 Uiso 1 1 calc R . .
N1 N 0.6659(4) 0.3350(3) 0.6924(2) 0.0391(10) Uani 1 1 d . . .
N2 N 0.5749(4) 0.2583(3) 0.5610(2) 0.0393(10) Uani 1 1 d . . .
N11 N 0.8719(4) 0.2094(4) 0.6688(3) 0.0519(12) Uani 1 1 d . . .
N12 N 0.9451(4) 0.1526(4) 0.6479(3) 0.0479(12) Uani 1 1 d . . .
N13 N 1.0203(5) 0.1010(5) 0.6321(4) 0.084(2) Uani 1 1 d . . .
O1 O 0.7700(3) 0.1246(3) 0.5337(2) 0.0427(9) Uani 1 1 d . . .
Pt1 Pt 0.721969(17) 0.229590(15) 0.611237(11) 0.03323(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'
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
_geom_angle_publ_flag
N1 C1 C2 110.3(4) . . ?
N1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
N2 C2 C1 107.0(4) . . ?
N2 C2 H2A 110.3 . . ?
C1 C2 H2A 110.3 . . ?
N2 C2 H2B 110.3 . . ?
C1 C2 H2B 110.3 . . ?
H2A C2 H2B 108.6 . . ?
N2 C3 C4 125.8(5) . . ?
N2 C3 H3 117.1 . . ?
C4 C3 H3 117.1 . . ?
C5 C4 C9 118.9(5) . . ?
C5 C4 C3 117.0(5) . . ?
C9 C4 C3 124.0(5) . . ?
C6 C5 C4 122.7(6) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C5 C6 C7 118.7(6) . . ?
C5 C6 H6 120.7 . . ?
C7 C6 H6 120.7 . . ?
C6 C7 C8 120.9(6) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C9 122.3(6) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
O1 C9 C8 117.6(5) . . ?
O1 C9 C4 125.8(5) . . ?
C8 C9 C4 116.6(5) . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C12 N1 C1 110.6(4) . . ?
C12 N1 C11 107.8(5) . . ?
C1 N1 C11 109.2(4) . . ?
C12 N1 Pt1 111.7(3) . . ?
C1 N1 Pt1 105.9(3) . . ?
C11 N1 Pt1 111.6(3) . . ?
C3 N2 C2 121.5(5) . . ?
C3 N2 Pt1 125.8(4) . . ?
C2 N2 Pt1 112.7(4) . . ?
N12 N11 Pt1 123.2(4) . . ?
N13 N12 N11 174.9(6) . . ?
C9 O1 Pt1 122.8(3) . . ?
N2 Pt1 O1 94.01(16) . . ?
N2 Pt1 N11 175.51(18) . . ?
O1 Pt1 N11 90.42(16) . . ?
N2 Pt1 N1 84.60(18) . . ?
O1 Pt1 N1 177.60(15) . . ?
N11 Pt1 N1 90.98(18) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.487(6) . ?
C1 C2 1.497(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.472(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N2 1.273(6) . ?
C3 C4 1.433(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.401(7) . ?
C4 C9 1.427(7) . ?
C5 C6 1.366(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.368(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.380(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.401(8) . ?
C8 H8 0.9500 . ?
C9 O1 1.321(6) . ?
C11 N1 1.501(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N1 1.478(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
N1 Pt1 2.058(4) . ?
N2 Pt1 1.956(4) . ?
N11 N12 1.178(6) . ?
N11 Pt1 2.028(5) . ?
N12 N13 1.130(7) . ?
O1 Pt1 1.985(3) . ?
