#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:50:02 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179766 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/62/7006206.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_7006206
loop_
_publ_author_name
'Mukhopadhyay, Suman'
'Lasri, Jamal'
'Januário Charmier, M. Adília'
'Guedes da Silva, M. Fátima C.'
'Pombeiro, Armando J. L.'
_publ_section_title
;
 Microwave synthesis of mono- and bis-tetrazolato complexes via
 1,3-dipolar cycloaddition of organonitriles with platinum(ii)-bound
 azides
;
_journal_issue                   45
_journal_name_full               'Dalton Transactions'
_journal_page_first              5297
_journal_paper_doi               10.1039/b709959b
_journal_year                    2007
_chemical_formula_moiety         'C50 H40 N8 P2 Pt'
_chemical_formula_sum            'C50 H40 N8 P2 Pt'
_chemical_formula_weight         1009.93
_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                69.5140(10)
_cell_angle_beta                 81.6740(10)
_cell_angle_gamma                83.3340(10)
_cell_formula_units_Z            1
_cell_length_a                   8.45380(10)
_cell_length_b                   11.6212(2)
_cell_length_c                   11.9546(2)
_cell_measurement_reflns_used    4806
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.78
_cell_measurement_theta_min      2.44
_cell_volume                     1085.87(3)
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18352
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    3.350
_exptl_absorpt_correction_T_max  0.771
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.852
_refine_diff_density_min         -2.681
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    calc
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         5974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0224
_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)+(0.0258P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0476
_refine_ls_wR_factor_ref         0.0512
_reflns_number_gt                5634
_reflns_number_total             5974
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b709959b.txt
_cod_data_source_block           sm_c67
_cod_original_cell_volume        1085.88(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006206
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4343(2) 0.7686(2) 0.64493(18) 0.0266(4) Uani 1 1 d . . .
C2 C 0.3569(2) 0.8248(2) 0.73382(19) 0.0283(5) Uani 1 1 d . . .
C7 C 0.2753(3) 0.7524(3) 0.8406(2) 0.0368(5) Uani 1 1 d . . .
H7 H 0.2703 0.6668 0.8563 0.044 Uiso 1 1 calc R . .
C6 C 0.2016(3) 0.8053(3) 0.9238(2) 0.0405(6) Uani 1 1 d . . .
H6 H 0.1459 0.7557 0.9964 0.049 Uiso 1 1 calc R . .
C5 C 0.2082(3) 0.9285(3) 0.9023(2) 0.0412(6) Uani 1 1 d . . .
H5 H 0.1567 0.9642 0.9597 0.049 Uiso 1 1 calc R . .
C4 C 0.2894(3) 1.0004(3) 0.7976(2) 0.0388(6) Uani 1 1 d . . .
H4 H 0.2951 1.0856 0.7834 0.047 Uiso 1 1 calc R . .
C3 C 0.3632(3) 0.9495(2) 0.7123(2) 0.0334(5) Uani 1 1 d . . .
H3 H 0.4178 0.9999 0.6395 0.040 Uiso 1 1 calc R . .
C101 C 0.7497(2) 0.2554(2) 0.66209(18) 0.0287(5) Uani 1 1 d . . .
C102 C 0.3098(3) 0.8522(3) 0.3327(2) 0.0399(6) Uani 1 1 d . . .
H102 H 0.4219 0.8610 0.3156 0.048 Uiso 1 1 calc R . .
C103 C 0.2082(3) 0.9477(3) 0.3520(3) 0.0513(7) Uani 1 1 d . . .
H103 H 0.2504 1.0213 0.3488 0.062 Uiso 1 1 calc R . .
C104 C 0.0449(3) 0.9348(3) 0.3760(3) 0.0525(8) Uani 1 1 d . . .
H104 H -0.0255 1.0002 0.3884 0.063 Uiso 1 1 calc R . .
C105 C -0.0155(3) 0.8292(3) 0.3821(3) 0.0511(8) Uani 1 1 d . . .
H105 H -0.1277 0.8209 0.4000 0.061 Uiso 1 1 calc R . .
C106 C 0.9152(3) 0.2665(3) 0.6377(2) 0.0401(6) Uani 1 1 d . . .
H106 H 0.9587 0.3394 0.6347 0.048 Uiso 1 1 calc R . .
C111 C 0.4572(2) 0.3128(2) 0.79577(18) 0.0274(5) Uani 1 1 d . . .
C112 C 0.5029(3) 0.7852(2) 0.1027(2) 0.0340(5) Uani 1 1 d . . .
H112 H 0.3947 0.8176 0.0974 0.041 Uiso 1 1 calc R . .
C113 C 0.6193(3) 0.8355(3) 0.0096(2) 0.0383(6) Uani 1 1 d . . .
H113 H 0.5910 0.9010 -0.0601 0.046 Uiso 1 1 calc R . .
C114 C 0.7778(3) 0.7899(3) 0.0187(2) 0.0411(6) Uani 1 1 d . . .
H114 H 0.8586 0.8254 -0.0442 0.049 Uiso 1 1 calc R . .
C115 C 0.8187(3) 0.6926(3) 0.1194(2) 0.0424(6) Uani 1 1 d . . .
H115 H 0.9272 0.6611 0.1247 0.051 Uiso 1 1 calc R . .
C116 C 0.2978(3) 0.3587(2) 0.7880(2) 0.0345(5) Uani 1 1 d . . .
H116 H 0.2692 0.4251 0.7191 0.041 Uiso 1 1 calc R . .
C121 C 0.7181(3) 0.4739(2) 0.7325(2) 0.0304(5) Uani 1 1 d . . .
C122 C 0.6840(3) 0.4762(3) 0.8499(2) 0.0394(6) Uani 1 1 d . . .
H122 H 0.6016 0.4293 0.9029 0.047 Uiso 1 1 calc R . .
C123 C 0.7696(4) 0.5461(3) 0.8892(3) 0.0522(7) Uani 1 1 d . . .
H123 H 0.7455 0.5475 0.9689 0.063 Uiso 1 1 calc R . .
C124 C 0.8897(4) 0.6139(3) 0.8132(3) 0.0530(8) Uani 1 1 d . . .
H124 H 0.9494 0.6607 0.8412 0.064 Uiso 1 1 calc R . .
C125 C 0.9239(3) 0.6143(3) 0.6969(3) 0.0487(7) Uani 1 1 d . . .
H125 H 1.0071 0.6612 0.6449 0.058 Uiso 1 1 calc R . .
C126 C 0.8365(3) 0.5462(3) 0.6557(2) 0.0388(6) Uani 1 1 d . . .
H126 H 0.8577 0.5488 0.5746 0.047 Uiso 1 1 calc R . .
N1 N 0.3933(2) 0.66322(19) 0.64120(16) 0.0286(4) Uani 1 1 d . . .
N11 N 0.4928(2) 0.64836(18) 0.54860(16) 0.0273(4) Uani 1 1 d . . .
N12 N 0.5886(2) 0.7390(2) 0.49902(17) 0.0334(4) Uani 1 1 d . . .
N13 N 0.5530(2) 0.8173(2) 0.55954(17) 0.0336(4) Uani 1 1 d . . .
P1 P 0.61008(6) 0.38295(6) 0.67621(5) 0.02548(12) Uani 1 1 d . . .
Pt1 Pt 0.5000 0.5000 0.5000 0.02397(4) 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'
P P 0.1023 0.0942 '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 N13 112.73(19) . . ?
N1 C1 C2 123.1(2) . . ?
N13 C1 C2 124.2(2) . . ?
C3 C2 C7 119.4(2) . . ?
C3 C2 C1 120.8(2) . . ?
C7 C2 C1 119.9(2) . . ?
C6 C7 C2 119.9(3) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C5 C6 C7 120.6(2) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C6 C5 C4 119.9(2) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C2 C3 C4 119.7(2) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C102 C101 C106 118.8(2) 2_666 . ?
C102 C101 P1 119.23(16) 2_666 . ?
C106 C101 P1 121.8(2) . . ?
C101 C102 C103 121.0(2) 2_666 . ?
C101 C102 H102 119.5 2_666 . ?
C103 C102 H102 119.5 . . ?
C104 C103 C102 119.3(3) . . ?
C104 C103 H103 120.4 . . ?
C102 C103 H103 120.4 . . ?
C105 C104 C103 120.5(3) . . ?
C105 C104 H104 119.8 . . ?
C103 C104 H104 119.8 . . ?
C104 C105 C106 120.7(3) . 2_666 ?
C104 C105 H105 119.7 . . ?
C106 C105 H105 119.7 2_666 . ?
C105 C106 C101 119.8(3) 2_666 . ?
C105 C106 H106 120.1 2_666 . ?
C101 C106 H106 120.1 . . ?
C116 C111 C112 119.3(2) . 2_666 ?
C116 C111 P1 119.81(17) . . ?
C112 C111 P1 120.86(16) 2_666 . ?
C113 C112 C111 120.6(2) . 2_666 ?
C113 C112 H112 119.7 . . ?
C111 C112 H112 119.7 2_666 . ?
C112 C113 C114 119.5(2) . . ?
C112 C113 H113 120.2 . . ?
C114 C113 H113 120.2 . . ?
C113 C114 C115 120.3(2) . . ?
C113 C114 H114 119.9 . . ?
C115 C114 H114 119.9 . . ?
C116 C115 C114 120.3(2) 2_666 . ?
C116 C115 H115 119.9 2_666 . ?
C114 C115 H115 119.9 . . ?
C115 C116 C111 120.0(2) 2_666 . ?
C115 C116 H116 120.0 2_666 . ?
C111 C116 H116 120.0 . . ?
C126 C121 C122 118.7(2) . . ?
C126 C121 P1 119.03(17) . . ?
C122 C121 P1 122.30(19) . . ?
C123 C122 C121 120.4(3) . . ?
C123 C122 H122 119.8 . . ?
C121 C122 H122 119.8 . . ?
C124 C123 C122 120.1(3) . . ?
C124 C123 H123 119.9 . . ?
C122 C123 H123 119.9 . . ?
C125 C124 C123 120.5(3) . . ?
C125 C124 H124 119.8 . . ?
C123 C124 H124 119.8 . . ?
C124 C125 C126 119.9(3) . . ?
C124 C125 H125 120.1 . . ?
C126 C125 H125 120.1 . . ?
C125 C126 C121 120.4(2) . . ?
C125 C126 H126 119.8 . . ?
C121 C126 H126 119.8 . . ?
C1 N1 N11 102.47(18) . . ?
N12 N11 N1 112.22(19) . . ?
N12 N11 Pt1 124.94(14) . . ?
N1 N11 Pt1 122.75(16) . . ?
N11 N12 N13 107.36(18) . . ?
N12 N13 C1 105.21(19) . . ?
C111 P1 C121 106.32(10) . . ?
C111 P1 C101 105.20(11) . . ?
C121 P1 C101 106.36(10) . . ?
C111 P1 Pt1 111.60(7) . . ?
C121 P1 Pt1 112.61(8) . . ?
C101 P1 Pt1 114.14(7) . . ?
N11 Pt1 N11 180.0 . 2_666 ?
N11 Pt1 P1 89.11(5) . . ?
N11 Pt1 P1 90.89(5) 2_666 . ?
N11 Pt1 P1 90.89(5) . 2_666 ?
N11 Pt1 P1 89.11(5) 2_666 2_666 ?
P1 Pt1 P1 180.000(1) . 2_666 ?
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 1.327(3) . ?
C1 N13 1.342(3) . ?
C1 C2 1.473(3) . ?
C2 C3 1.386(4) . ?
C2 C7 1.393(3) . ?
C7 C6 1.384(3) . ?
C7 H7 0.9500 . ?
C6 C5 1.370(4) . ?
C6 H6 0.9500 . ?
C5 C4 1.374(4) . ?
C5 H5 0.9500 . ?
C4 C3 1.390(3) . ?
C4 H4 0.9500 . ?
C3 H3 0.9500 . ?
C101 C102 1.379(4) 2_666 ?
C101 C106 1.399(3) . ?
C101 P1 1.825(2) . ?
C102 C101 1.379(4) 2_666 ?
C102 C103 1.387(4) . ?
C102 H102 0.9500 . ?
C103 C104 1.384(4) . ?
C103 H103 0.9500 . ?
C104 C105 1.358(5) . ?
C104 H104 0.9500 . ?
C105 C106 1.385(4) 2_666 ?
C105 H105 0.9500 . ?
C106 C105 1.385(4) 2_666 ?
C106 H106 0.9500 . ?
C111 C116 1.395(3) . ?
C111 C112 1.395(3) 2_666 ?
C111 P1 1.809(2) . ?
C112 C113 1.382(3) . ?
C112 C111 1.395(3) 2_666 ?
C112 H112 0.9500 . ?
C113 C114 1.387(4) . ?
C113 H113 0.9500 . ?
C114 C115 1.387(4) . ?
C114 H114 0.9500 . ?
C115 C116 1.381(3) 2_666 ?
C115 H115 0.9500 . ?
C116 C115 1.381(3) 2_666 ?
C116 H116 0.9500 . ?
C121 C126 1.393(3) . ?
C121 C122 1.400(3) . ?
C121 P1 1.818(2) . ?
C122 C123 1.381(4) . ?
C122 H122 0.9500 . ?
C123 C124 1.376(4) . ?
C123 H123 0.9500 . ?
C124 C125 1.377(4) . ?
C124 H124 0.9500 . ?
C125 C126 1.390(4) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
N1 N11 1.339(2) . ?
N11 N12 1.318(3) . ?
N11 Pt1 1.9951(19) . ?
N12 N13 1.333(3) . ?
P1 Pt1 2.3284(5) . ?
Pt1 N11 1.9951(19) 2_666 ?
Pt1 P1 2.3284(5) 2_666 ?
