#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/08/7000849.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_7000849
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_absolute_configuration ad
_chemical_formula_moiety         'C10 H10 N8 Pt1'
_chemical_formula_sum            'C10 H10 N8 Pt'
_chemical_formula_weight         437.33
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I 2y'
_symmetry_space_group_name_H-M   'I 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-04-14
_audit_creation_method           CRYSTALS_ver_12.82
_cell_angle_alpha                90
_cell_angle_beta                 102.756(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.6121(5)
_cell_length_b                   3.8371(2)
_cell_length_c                   14.1714(9)
_cell_measurement_reflns_used    2896
_cell_measurement_temperature    150
_cell_measurement_theta_max      58
_cell_measurement_theta_min      5
_cell_volume                     615.85(6)
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.916
_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  0.045
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2838
_diffrn_reflns_theta_full        27.097
_diffrn_reflns_theta_max         28.826
_diffrn_reflns_theta_min         2.058
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.392
_exptl_absorpt_correction_T_max  0.57
_exptl_absorpt_correction_T_min  0.20
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.358
_exptl_crystal_description       needle
_exptl_crystal_F_000             408.000
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.09
_refine_diff_density_min         -1.43
_refine_ls_abs_structure_details 'Flack, 0 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.51(3)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0246
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1423
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.004000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
767. -882. 579.
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0690
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0690
_reflns_limit_h_max              14
_reflns_limit_h_min              -15
_reflns_limit_k_max              5
_reflns_limit_k_min              -5
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                1423
_reflns_number_total             1429
_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   1.10
_oxford_diffrn_Wilson_scale      5.51
_oxford_refine_ls_scale          0.4406(12)
_oxford_structure_analysis_title 'trial in I2'
_cod_data_source_file            b820550g.txt
_cod_data_source_block           fm185a
_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.

'_refine_ls_hydrogen_treatment' value 'refu' changed to
'refU' 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      'I 1 2 1 '
_cod_original_formula_sum        'C10 H10 N8 Pt1'
_cod_database_code               7000849
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,y+1/2,z+1/2
-x,y,-z
-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 1.0000 0.1250(11) 1.0000 0.0145 1.0000 Uani S T . . . .
N8 N 1.1697(6) -0.027(2) 1.0544(5) 0.0208 1.0000 Uani . . . . . .
N9 N 1.2323(6) -0.1636(19) 1.0095(5) 0.0196 1.0000 Uani D . . . . .
N1 N 0.9889(17) 0.189(7) 1.1372(16) 0.0156 0.5346(7) Uani D . P . 1 .
C2 C 1.079(2) 0.350(5) 1.1994(13) 0.0156 0.5346(7) Uani D . P . 1 .
C3 C 1.0843(16) 0.430(4) 1.2962(12) 0.0156 0.5346(7) Uani D . P . 1 .
C4 C 0.9923(14) 0.307(3) 1.3368(13) 0.0156 0.5346(7) Uani D . P . 1 .
C5 C 0.8985(16) 0.141(7) 1.2743(13) 0.0156 0.5346(7) Uani D . P . 1 .
C6 C 0.901(2) 0.076(8) 1.1781(14) 0.0156 0.5346(7) Uani D . P . 1 .
C13 C 1.0815(18) -0.134(5) 1.3012(15) 0.0156 0.4654(7) Uani D . P . 2 .
C12 C 1.083(2) -0.131(6) 1.2029(14) 0.0156 0.4654(7) Uani D . P . 2 .
C16 C 0.897(2) 0.162(10) 1.1703(16) 0.0156 0.4654(7) Uani D . P . 2 .
N11 N 0.991(2) 0.029(8) 1.142(2) 0.0156 0.4654(7) Uani D . P . 2 .
C14 C 0.9824(17) -0.010(5) 1.3318(16) 0.0156 0.4654(7) Uani D . P . 2 .
C15 C 0.8894(19) 0.150(6) 1.2673(15) 0.0156 0.4654(7) Uani D . P . 2 .
N10 N 1.3023(7) -0.450(2) 0.9735(6) 0.0325 1.0000 Uani . . . . . .
H111 H 1.1429 -0.2335 1.1804 0.0185 0.4650(7) Uani . . P . 2 .
H112 H 1.1454 -0.2183 1.3456 0.0185 0.4650(7) Uani . . P . 2 .
H113 H 0.9788 -0.0332 1.3959 0.0185 0.4650(7) Uani . . P . 2 .
H114 H 0.8260 0.2430 1.2878 0.0185 0.4650(7) Uani . . P . 2 .
H115 H 0.8362 0.2624 1.1253 0.0185 0.4650(7) Uani . . P . 2 .
H11 H 1.1431 0.4127 1.1750 0.0185 0.5350(7) Uani . . P . 1 .
H12 H 1.1458 0.5583 1.3320 0.0185 0.5350(7) Uani . . P . 1 .
H13 H 0.9936 0.3348 1.4013 0.0185 0.5350(7) Uani . . P . 1 .
H14 H 0.8340 0.0713 1.2973 0.0185 0.5350(7) Uani . . P . 1 .
H15 H 0.8398 -0.0482 1.1406 0.0185 0.5350(7) Uani . . P . 1 .
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
N8 3_757 Pt1 . N1 3_757 86.1(7) yes
N8 3_757 Pt1 . N8 . 146.7(4) yes
N1 3_757 Pt1 . N8 . 98.0(5) yes
N8 3_757 Pt1 . N1 . 98.0(5) yes
N1 3_757 Pt1 . N1 . 165.8(17) yes
N8 . Pt1 . N1 . 86.1(7) yes
Pt1 . N8 . N9 . 125.4(5) yes
N8 . N9 . N10 . 159.1(7) yes
Pt1 . N1 . C2 . 118.9(14) yes
Pt1 . N1 . C6 . 126.6(13) yes
C2 . N1 . C6 . 114(2) yes
N1 . C2 . C3 . 127(2) yes
N1 . C2 . H11 . 116.5 no
C3 . C2 . H11 . 116.6 no
C2 . C3 . C4 . 117.2(18) yes
C2 . C3 . H12 . 121.4 no
C4 . C3 . H12 . 121.5 no
C3 . C4 . C5 . 116.9(17) yes
C3 . C4 . H13 . 121.5 no
C5 . C4 . H13 . 121.6 no
C4 . C5 . C6 . 121.4(18) yes
C4 . C5 . H14 . 119.3 no
C6 . C5 . H14 . 119.2 no
C5 . C6 . N1 . 123(2) yes
C5 . C6 . H15 . 118.7 no
N1 . C6 . H15 . 118.5 no
C12 . C13 . C14 . 120(2) yes
C12 . C13 . H112 . 120.2 no
C14 . C13 . H112 . 120.1 no
C13 . C12 . N11 . 118(2) yes
C13 . C12 . H111 . 121.2 no
N11 . C12 . H111 . 121.2 no
N11 . C16 . C15 . 121(3) yes
N11 . C16 . H115 . 119.8 no
C15 . C16 . H115 . 119.6 no
C12 . N11 . C16 . 124(3) yes
C12 . N11 . Pt1 . 120.1(17) yes
C16 . N11 . Pt1 . 116.0(17) yes
C13 . C14 . C15 . 121(2) yes
C13 . C14 . H113 . 119.4 no
C15 . C14 . H113 . 119.4 no
C16 . C15 . C14 . 117(2) yes
C16 . C15 . H114 . 121.5 no
C14 . C15 . H114 . 121.5 no
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 . N8 3_757 2.036(7) yes
Pt1 . N1 3_757 1.992(19) yes
Pt1 . N8 . 2.036(7) yes
Pt1 . N1 . 1.992(19) yes
N8 . N9 . 1.188(10) yes
N9 . N10 . 1.521(11) yes
N1 . C2 . 1.357(9) yes
N1 . C6 . 1.354(8) yes
C2 . C3 . 1.394(9) yes
C2 . H11 . 0.920 no
C3 . C4 . 1.402(9) yes
C3 . H12 . 0.921 no
C4 . C5 . 1.397(10) yes
C4 . H13 . 0.918 no
C5 . C6 . 1.391(8) yes
C5 . H14 . 0.920 no
C6 . H15 . 0.919 no
C13 . C12 . 1.396(9) yes
C13 . C14 . 1.400(9) yes
C13 . H112 . 0.919 no
C12 . N11 . 1.357(9) yes
C12 . H111 . 0.919 no
C16 . N11 . 1.354(9) yes
C16 . C15 . 1.397(9) yes
C16 . H115 . 0.921 no
C14 . C15 . 1.394(9) yes
C14 . H113 . 0.922 no
C15 . H114 . 0.920 no
