#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/08/7000847.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_7000847
loop_
_publ_author_name
'Mackay, Fiona S.'
'Farrer, Nicola J.'
'Salassa, Luca'
'Tai, Hui-Chung'
'Deeth, Robert J.'
'Moggach, Stephen A.'
'Wood, Peter A.'
'Parsons, Simon'
'Sadler, Peter J.'
_publ_section_title
;
 Synthesis, characterisation and photochemistry of PtIV pyridyl azido
 acetato complexes
;
_journal_issue                   13
_journal_name_full               'Dalton Transactions'
_journal_page_first              2315
_journal_page_last               2325
_journal_paper_doi               10.1039/b820550g
_journal_year                    2009
_chemical_formula_moiety         'C12 H8 N8 Pt1'
_chemical_formula_sum            'C12 H8 N8 Pt'
_chemical_formula_weight         459.34
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             04-07-16
_audit_creation_method           CRYSTALS_ver_12.39
_cell_angle_alpha                90
_cell_angle_beta                 113.816(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.3584(7)
_cell_length_b                   10.1802(4)
_cell_length_c                   13.8692(4)
_cell_measurement_reflns_used    4879
_cell_measurement_temperature    150
_cell_measurement_theta_max      29
_cell_measurement_theta_min      2
_cell_volume                     2500.49(16)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_solution    'DIRDIF-96 (Beurskens et al 1996)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9019
_diffrn_reflns_theta_full        27.095
_diffrn_reflns_theta_max         28.824
_diffrn_reflns_theta_min         2.300
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.230
_exptl_absorpt_correction_T_max  0.33
_exptl_absorpt_correction_T_min  0.18
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.440
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.83
_refine_diff_density_min         -1.55
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9328
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3057
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.000642
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
p=P(6)*max(Fo²,0) + (1-P(6))Fc²
Method = SHELXL 97 (Sheldrick, 1997)
W = 1. / [Sigma²(F*)+(P(1)p)²+P(2)p+P(4)+P(5)Sin(theta) ]
P(i) are:
0.338E-01 0.00 0.00 0.00 0.00 0.333
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0825
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0825
_reflns_limit_h_max              23
_reflns_limit_h_min              -25
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                2725
_reflns_number_total             3057
_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.09586(3)
_oxford_structure_analysis_title 'fm135a in Cc'
_cod_data_source_file            b820550g.txt
_cod_data_source_block           fm135a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C12 H8 N8 Pt1'
_cod_database_code               7000847
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Pt1 Pt -0.045971(12) 0.48585(2) 0.329248(16) 0.0187 1.0000 Uani . . . . . .
N11 N 0.0629(3) 0.4857(4) 0.4320(4) 0.0210 1.0000 Uani . . . . . .
C21 C 0.1096(4) 0.3848(6) 0.4736(5) 0.0278 1.0000 Uani . . . . . .
C31 C 0.1847(4) 0.4026(7) 0.5412(5) 0.0302 1.0000 Uani . . . . . .
C41 C 0.2138(4) 0.5256(7) 0.5702(5) 0.0283 1.0000 Uani . . . . . .
C51 C 0.1654(3) 0.6355(6) 0.5290(5) 0.0236 1.0000 Uani . . . . . .
C61 C 0.1880(4) 0.7710(7) 0.5543(5) 0.0305 1.0000 Uani . . . . . .
C71 C 0.1394(4) 0.8706(6) 0.5112(5) 0.0304 1.0000 Uani . . . . . .
C81 C 0.0627(4) 0.8460(6) 0.4403(5) 0.0257 1.0000 Uani . . . . . .
C91 C 0.0080(4) 0.9437(6) 0.3942(5) 0.0295 1.0000 Uani . . . . . .
C101 C -0.0644(4) 0.9084(6) 0.3314(5) 0.0317 1.0000 Uani . . . . . .
C111 C -0.0836(4) 0.7756(6) 0.3089(5) 0.0248 1.0000 Uani . . . . . .
N121 N -0.0316(3) 0.6810(5) 0.3504(4) 0.0219 1.0000 Uani . . . . . .
C131 C 0.0403(3) 0.7150(6) 0.4166(4) 0.0211 1.0000 Uani . . . . . .
C141 C 0.0915(3) 0.6104(5) 0.4612(5) 0.0216 1.0000 Uani . . . . . .
N12 N -0.0510(3) 0.2860(5) 0.3248(4) 0.0269 1.0000 Uani . . . . . .
N22 N -0.0903(3) 0.2285(5) 0.2482(5) 0.0294 1.0000 Uani . . . . . .
N32 N -0.1268(4) 0.1626(5) 0.1773(5) 0.0393 1.0000 Uani . . . . . .
N13 N -0.1533(3) 0.5120(5) 0.2230(5) 0.0280 1.0000 Uani . . . . . .
N23 N -0.2038(3) 0.4393(5) 0.2093(4) 0.0268 1.0000 Uani . . . . . .
N33 N -0.2576(3) 0.3746(6) 0.1892(5) 0.0399 1.0000 Uani . . . . . .
H21 H 0.0908 0.2979 0.4563 0.0346 1.0000 Uiso . . . . . .
H31 H 0.2163 0.3282 0.5677 0.0346 1.0000 Uiso . . . . . .
H41 H 0.2652 0.5374 0.6167 0.0310 1.0000 Uiso . . . . . .
H61 H 0.2382 0.7902 0.6022 0.0338 1.0000 Uiso . . . . . .
H71 H 0.1562 0.9586 0.5282 0.0347 1.0000 Uiso . . . . . .
H91 H 0.0213 1.0339 0.4066 0.0362 1.0000 Uiso . . . . . .
H101 H -0.1020 0.9742 0.3027 0.0377 1.0000 Uiso . . . . . .
H111 H -0.1339 0.7525 0.2639 0.0275 1.0000 Uiso . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pt -1.7033 8.3905 27.0059 1.5129 17.7639 8.8117 15.7131 0.4246 5.7837 38.6103
11.6883 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Pt1 5_555 Pt1 . N11 . 77.41(14) yes
Pt1 5_555 Pt1 . N121 . 90.97(13) yes
N11 . Pt1 . N121 . 81.6(2) yes
Pt1 5_555 Pt1 . C131 . 84.42(11) yes
N11 . Pt1 . C131 . 55.30(18) yes
N121 . Pt1 . C131 . 26.30(18) yes
Pt1 5_555 Pt1 . C141 . 79.33(11) yes
N11 . Pt1 . C141 . 26.49(17) yes
N121 . Pt1 . C141 . 55.12(18) yes
C131 . Pt1 . C141 . 28.82(16) yes
Pt1 5_555 Pt1 . N12 . 90.65(14) yes
N11 . Pt1 . N12 . 92.5(2) yes
N121 . Pt1 . N12 . 173.4(2) yes
C131 . Pt1 . N12 . 147.79(19) yes
C141 . Pt1 . N12 . 119.02(19) yes
Pt1 5_555 Pt1 . N22 . 84.02(11) yes
N11 . Pt1 . N22 . 110.01(17) yes
N121 . Pt1 . N22 . 165.86(18) yes
C131 . Pt1 . N22 . 163.17(16) yes
C141 . Pt1 . N22 . 135.98(16) yes
Pt1 5_555 Pt1 . N13 . 100.60(17) yes
N11 . Pt1 . N13 . 172.22(19) yes
N121 . Pt1 . N13 . 91.0(2) yes
C131 . Pt1 . N13 . 117.19(19) yes
C141 . Pt1 . N13 . 145.96(18) yes
N12 . Pt1 . N22 . 20.68(18) yes
N12 . Pt1 . N13 . 95.0(2) yes
N22 . Pt1 . N13 . 77.05(18) yes
Pt1 . N11 . C21 . 129.8(4) yes
Pt1 . N11 . C141 . 112.9(4) yes
C21 . N11 . C141 . 117.3(6) yes
N11 . C21 . C31 . 122.3(6) yes
N11 . C21 . H21 . 118.869 no
C31 . C21 . H21 . 118.869 no
C21 . C31 . C41 . 121.0(6) yes
C21 . C31 . H31 . 119.517 no
C41 . C31 . H31 . 119.517 no
C31 . C41 . C51 . 118.4(6) yes
C31 . C41 . H41 . 120.791 no
C51 . C41 . H41 . 120.790 no
C41 . C51 . C61 . 124.5(6) yes
C41 . C51 . C141 . 117.4(6) yes
C61 . C51 . C141 . 118.0(5) yes
C51 . C61 . C71 . 121.3(6) yes
C51 . C61 . H61 . 119.325 no
C71 . C61 . H61 . 119.326 no
C61 . C71 . C81 . 121.2(6) yes
C61 . C71 . H71 . 119.395 no
C81 . C71 . H71 . 119.396 no
C71 . C81 . C91 . 124.8(6) yes
C71 . C81 . C131 . 117.6(6) yes
C91 . C81 . C131 . 117.5(6) yes
C81 . C91 . C101 . 119.7(6) yes
C81 . C91 . H91 . 120.159 no
C101 . C91 . H91 . 120.159 no
C91 . C101 . C111 . 120.5(6) yes
C91 . C101 . H101 . 119.758 no
C111 . C101 . H101 . 119.758 no
C101 . C111 . N121 . 120.6(6) yes
C101 . C111 . H111 . 119.683 no
N121 . C111 . H111 . 119.683 no
C111 . N121 . Pt1 . 127.6(4) yes
C111 . N121 . C131 . 119.3(5) yes
Pt1 . N121 . C131 . 113.1(4) yes
C81 . C131 . N121 . 122.3(6) yes
C81 . C131 . Pt1 . 162.9(5) yes
N121 . C131 . Pt1 . 40.6(3) yes
C81 . C131 . C141 . 121.3(6) yes
N121 . C131 . C141 . 116.5(5) yes
Pt1 . C131 . C141 . 75.8(3) yes
C131 . C141 . C51 . 120.5(5) yes
C131 . C141 . N11 . 115.9(5) yes
C51 . C141 . N11 . 123.6(5) yes
C131 . C141 . Pt1 . 75.3(3) yes
C51 . C141 . Pt1 . 164.1(4) yes
N11 . C141 . Pt1 . 40.6(3) yes
Pt1 . N12 . N22 . 121.8(4) yes
N12 . N22 . Pt1 . 37.5(3) yes
N12 . N22 . N32 . 174.5(6) yes
Pt1 . N22 . N32 . 148.1(5) yes
Pt1 . N13 . N23 . 125.1(4) yes
N13 . N23 . N33 . 174.2(7) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 . Pt1 5_555 3.3406(4) yes
Pt1 . N11 . 2.011(6) yes
Pt1 . N121 . 2.011(5) yes
Pt1 . C131 . 2.841(6) yes
Pt1 . C141 . 2.847(6) yes
Pt1 . N12 . 2.037(5) yes
Pt1 . N22 . 2.844(5) yes
Pt1 . N13 . 2.022(6) yes
N11 . C21 . 1.336(8) yes
N11 . C141 . 1.379(7) yes
C21 . C31 . 1.386(9) yes
C21 . H21 . 0.950 no
C31 . C41 . 1.365(9) yes
C31 . H31 . 0.950 no
C41 . C51 . 1.423(9) yes
C41 . H41 . 0.950 no
C51 . C61 . 1.447(9) yes
C51 . C141 . 1.382(8) yes
C61 . C71 . 1.348(9) yes
C61 . H61 . 0.950 no
C71 . C81 . 1.432(9) yes
C71 . H71 . 0.950 no
C81 . C91 . 1.405(9) yes
C81 . C131 . 1.400(8) yes
C91 . C101 . 1.366(10) yes
C91 . H91 . 0.950 no
C101 . C111 . 1.403(9) yes
C101 . H101 . 0.950 no
C111 . N121 . 1.344(7) yes
C111 . H111 . 0.950 no
N121 . C131 . 1.368(7) yes
C131 . C141 . 1.416(8) yes
N12 . N22 . 1.182(7) yes
N22 . N32 . 1.164(8) yes
N13 . N23 . 1.179(8) yes
N23 . N33 . 1.167(8) yes
