#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:50:02 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179766 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/62/7006207.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_7006207
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 H38 Cl2 N8 P2 Pt'
_chemical_formula_sum            'C50 H38 Cl2 N8 P2 Pt'
_chemical_formula_weight         1078.81
_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                66.379(6)
_cell_angle_beta                 83.021(7)
_cell_angle_gamma                79.276(7)
_cell_formula_units_Z            1
_cell_length_a                   9.8240(13)
_cell_length_b                   10.4480(13)
_cell_length_c                   12.0130(16)
_cell_measurement_reflns_used    8183
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.54
_cell_measurement_theta_min      2.74
_cell_volume                     1108.5(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'WinGX v.1.70.01 (Farrugia, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22011
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    3.404
_exptl_absorpt_correction_T_max  0.8482
_exptl_absorpt_correction_T_min  0.7271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4052
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0155
_refine_ls_R_factor_gt           0.0155
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0241P)²+0.2512P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0396
_refine_ls_wR_factor_ref         0.0396
_reflns_number_gt                4051
_reflns_number_total             4052
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b709959b.txt
_cod_data_source_block           smc80
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'multiscan' changed to 'multi-scan'
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 
;
_cod_original_cell_volume        1108.5(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006207
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 0.7336(2) 0.0836(2) 0.18807(19) 0.0207(4) Uani 1 1 d . . .
C2 C 0.8096(2) 0.1779(2) 0.0835(2) 0.0249(5) Uani 1 1 d . . .
C3 C 0.8771(3) 0.1318(3) -0.0043(2) 0.0307(5) Uani 1 1 d . . .
H3 H 0.8694 0.0407 -0.0001 0.037 Uiso 1 1 calc R . .
C4 C 0.9564(3) 0.2178(3) -0.0989(2) 0.0350(6) Uani 1 1 d . . .
H4 H 1.0050 0.1849 -0.1581 0.042 Uiso 1 1 calc R . .
C5 C 0.9636(3) 0.3494(3) -0.1058(2) 0.0325(6) Uani 1 1 d . . .
C6 C 0.8906(3) 0.4017(3) -0.0236(2) 0.0362(6) Uani 1 1 d . . .
H6 H 0.8926 0.4960 -0.0327 0.043 Uiso 1 1 calc R . .
C7 C 0.8143(3) 0.3150(3) 0.0722(2) 0.0327(5) Uani 1 1 d . . .
H7 H 0.7651 0.3490 0.1304 0.039 Uiso 1 1 calc R . .
C101 C 0.4119(2) 0.3657(2) 0.35501(18) 0.0185(4) Uani 1 1 d . . .
C102 C 0.5441(2) 0.3670(2) 0.38367(19) 0.0226(5) Uani 1 1 d . . .
H102 H 0.6059 0.2809 0.4161 0.027 Uiso 1 1 calc R . .
C103 C 0.5863(3) 0.4947(2) 0.3648(2) 0.0283(5) Uani 1 1 d . . .
H103 H 0.6767 0.4954 0.3849 0.034 Uiso 1 1 calc R . .
C104 C 0.4974(3) 0.6200(2) 0.3173(2) 0.0311(5) Uani 1 1 d . . .
H104 H 0.5264 0.7067 0.3052 0.037 Uiso 1 1 calc R . .
C105 C 0.3662(3) 0.6197(2) 0.2874(2) 0.0311(5) Uani 1 1 d . . .
H105 H 0.3057 0.7063 0.2534 0.037 Uiso 1 1 calc R . .
C106 C 0.3225(2) 0.4931(2) 0.3067(2) 0.0252(5) Uani 1 1 d . . .
H106 H 0.2316 0.4932 0.2871 0.030 Uiso 1 1 calc R . .
C111 C 0.1759(2) 0.2179(2) 0.42572(19) 0.0200(4) Uani 1 1 d . . .
C112 C 0.1327(2) 0.2770(2) 0.5117(2) 0.0266(5) Uani 1 1 d . . .
H112 H 0.1981 0.3097 0.5423 0.032 Uiso 1 1 calc R . .
C113 C -0.0047(2) 0.2885(3) 0.5528(2) 0.0315(5) Uani 1 1 d . . .
H113 H -0.0335 0.3300 0.6108 0.038 Uiso 1 1 calc R . .
C114 C -0.1004(2) 0.2403(3) 0.5101(2) 0.0324(6) Uani 1 1 d . . .
H114 H -0.1945 0.2469 0.5399 0.039 Uiso 1 1 calc R . .
C115 C -0.0593(2) 0.1824(3) 0.4242(2) 0.0340(6) Uani 1 1 d . . .
H115 H -0.1253 0.1500 0.3943 0.041 Uiso 1 1 calc R . .
C116 C 0.0780(2) 0.1716(2) 0.3816(2) 0.0280(5) Uani 1 1 d . . .
H116 H 0.1056 0.1324 0.3219 0.034 Uiso 1 1 calc R . .
C121 C 0.3606(2) 0.1989(2) 0.22363(19) 0.0204(4) Uani 1 1 d . . .
C122 C 0.3456(2) 0.0730(2) 0.2142(2) 0.0270(5) Uani 1 1 d . . .
H122 H 0.3355 -0.0090 0.2857 0.032 Uiso 1 1 calc R . .
C123 C 0.3454(3) 0.0681(3) 0.1007(2) 0.0366(6) Uani 1 1 d . . .
H123 H 0.3341 -0.0171 0.0944 0.044 Uiso 1 1 calc R . .
C124 C 0.3617(3) 0.1862(3) -0.0031(2) 0.0406(6) Uani 1 1 d . . .
H124 H 0.3599 0.1826 -0.0807 0.049 Uiso 1 1 calc R . .
C125 C 0.3804(3) 0.3094(3) 0.0052(2) 0.0392(6) Uani 1 1 d . . .
H125 H 0.3938 0.3899 -0.0667 0.047 Uiso 1 1 calc R . .
C126 C 0.3797(3) 0.3162(2) 0.1183(2) 0.0290(5) Uani 1 1 d . . .
H126 H 0.3923 0.4016 0.1236 0.035 Uiso 1 1 calc R . .
N1 N 0.67748(18) 0.11806(18) 0.28069(16) 0.0210(4) Uani 1 1 d . . .
N11 N 0.62081(18) 0.00454(17) 0.35257(15) 0.0176(4) Uani 1 1 d . . .
N12 N 0.6397(2) -0.09376(18) 0.30700(16) 0.0234(4) Uani 1 1 d . . .
N13 N 0.7128(2) -0.04539(19) 0.20184(17) 0.0256(4) Uani 1 1 d . . .
P1 P 0.35875(5) 0.20022(5) 0.37471(5) 0.01637(11) Uani 1 1 d . . .
Cl1 Cl 1.06418(7) 0.45774(7) -0.22300(6) 0.04444(17) Uani 1 1 d . . .
Pt1 Pt 0.5000 0.0000 0.5000 0.01429(5) 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'
Cl Cl 0.1484 0.1585 '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 112.35(18) . . ?
N1 C1 C2 122.93(19) . . ?
N13 C1 C2 124.7(2) . . ?
C3 C2 C7 119.2(2) . . ?
C3 C2 C1 120.5(2) . . ?
C7 C2 C1 120.2(2) . . ?
C2 C3 C4 120.5(2) . . ?
C5 C4 C3 119.2(2) . . ?
C4 C5 C6 121.7(2) . . ?
C4 C5 Cl1 119.7(2) . . ?
C6 C5 Cl1 118.6(2) . . ?
C5 C6 C7 119.1(2) . . ?
C6 C7 C2 120.2(2) . . ?
C102 C101 C106 119.40(19) . . ?
C102 C101 P1 120.02(16) . . ?
C106 C101 P1 120.54(17) . . ?
C101 C102 C103 120.0(2) . . ?
C104 C103 C102 120.3(2) . . ?
C105 C104 C103 120.1(2) . . ?
C104 C105 C106 120.2(2) . . ?
C105 C106 C101 120.1(2) . . ?
C112 C111 C116 118.8(2) . . ?
C112 C111 P1 119.69(16) . . ?
C116 C111 P1 121.46(17) . . ?
C113 C112 C111 120.3(2) . . ?
C112 C113 C114 120.5(2) . . ?
C115 C114 C113 119.8(2) . . ?
C114 C115 C116 120.1(2) . . ?
C115 C116 C111 120.4(2) . . ?
C126 C121 C122 119.1(2) . . ?
C126 C121 P1 122.56(17) . . ?
C122 C121 P1 118.28(16) . . ?
C123 C122 C121 120.0(2) . . ?
C124 C123 C122 120.3(2) . . ?
C125 C124 C123 120.2(2) . . ?
C124 C125 C126 120.2(2) . . ?
C125 C126 C121 120.2(2) . . ?
N11 N1 C1 102.67(17) . . ?
N12 N11 N1 112.36(16) . . ?
N12 N11 Pt1 125.08(14) . . ?
N1 N11 Pt1 122.06(13) . . ?
N11 N12 N13 107.19(17) . . ?
N12 N13 C1 105.42(17) . . ?
C101 P1 C121 106.77(10) . . ?
C101 P1 C111 104.41(10) . . ?
C121 P1 C111 105.42(10) . . ?
C101 P1 Pt1 113.74(7) . . ?
C121 P1 Pt1 110.32(7) . . ?
C111 P1 Pt1 115.47(7) . . ?
N11 Pt1 N11 180.0 . 2_656 ?
N11 Pt1 P1 88.33(5) . . ?
N11 Pt1 P1 91.67(5) 2_656 . ?
N11 Pt1 P1 91.67(5) . 2_656 ?
N11 Pt1 P1 88.33(5) 2_656 2_656 ?
P1 Pt1 P1 180.0 . 2_656 ?
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 1.330(3) . ?
C1 N13 1.342(3) . ?
C1 C2 1.469(3) . ?
C2 C3 1.380(3) . ?
C2 C7 1.393(3) . ?
C3 C4 1.390(3) . ?
C4 C5 1.359(4) . ?
C5 C6 1.379(4) . ?
C5 Cl1 1.743(2) . ?
C6 C7 1.384(3) . ?
C101 C102 1.387(3) . ?
C101 C106 1.396(3) . ?
C101 P1 1.815(2) . ?
C102 C103 1.395(3) . ?
C103 C104 1.378(4) . ?
C104 C105 1.380(4) . ?
C105 C106 1.388(3) . ?
C111 C112 1.392(3) . ?
C111 C116 1.394(3) . ?
C111 P1 1.827(2) . ?
C112 C113 1.380(3) . ?
C113 C114 1.379(4) . ?
C114 C115 1.379(4) . ?
C115 C116 1.384(3) . ?
C121 C126 1.387(3) . ?
C121 C122 1.400(3) . ?
C121 P1 1.818(2) . ?
C122 C123 1.386(3) . ?
C123 C124 1.376(4) . ?
C124 C125 1.377(4) . ?
C125 C126 1.388(3) . ?
N1 N11 1.331(2) . ?
N11 N12 1.321(2) . ?
N11 Pt1 1.9976(17) . ?
N12 N13 1.330(3) . ?
P1 Pt1 2.3390(6) . ?
Pt1 N11 1.9976(17) 2_656 ?
Pt1 P1 2.3390(6) 2_656 ?
