#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:47:51 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178582 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/93/4069353.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_4069353
loop_
_publ_author_name
'Vicente, José'
'Arcas, Aurelia'
'Gálvez-López, María-Dolores'
'Jones, Peter G.'
'Bautista, Delia'
_publ_section_title
;
 Mono(2,6-dinitroaryl)platinum(II) and Mono- and
 Bis(2,6-dinitroaryl)platinum(IV) Complexes
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3501
_journal_paper_doi               10.1021/om9001582
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C9 H10 N2 O7'
_chemical_formula_weight         258.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 100.59(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.441(2)
_cell_length_b                   7.133(2)
_cell_length_c                   15.440(2)
_cell_measurement_reflns_used    99
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.18
_cell_measurement_theta_min      4.87
_cell_volume                     1130.3(4)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       ω-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  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3227
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.862
_refine_ls_hydrogen_treatment    'rigid methyls, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         1987
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.862
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0505P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1060
_reflns_number_gt                1178
_reflns_number_total             1987
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9001582_si_002.cif
_cod_data_source_block           inc1
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 2(1)/n'
_cod_database_code               4069353
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C -0.6375(2) 0.4713(3) -0.17203(15) 0.0329(6) Uani 1 1 d .
H1 H -0.6582 0.4783 -0.1147 0.039 Uiso 1 1 calc R
C2 C -0.5118(2) 0.4848(3) -0.18488(15) 0.0323(6) Uani 1 1 d .
C3 C -0.4758(2) 0.4670(3) -0.26730(15) 0.0309(6) Uani 1 1 d .
C4 C -0.5748(2) 0.4330(3) -0.33945(15) 0.0290(5) Uani 1 1 d .
C5 C -0.7044(2) 0.4266(3) -0.33035(15) 0.0308(6) Uani 1 1 d .
C6 C -0.7336(2) 0.4469(3) -0.24608(17) 0.0314(6) Uani 1 1 d .
C8 C -0.3039(3) 0.6045(4) -0.32749(19) 0.0525(8) Uani 1 1 d .
H8A H -0.2089 0.5976 -0.3210 0.063 Uiso 1 1 calc R
H8B H -0.3288 0.7294 -0.3100 0.063 Uiso 1 1 calc R
H8C H -0.3439 0.5814 -0.3891 0.063 Uiso 1 1 calc R
C9 C -0.5056(3) 0.2264(4) -0.44127(18) 0.0521(8) Uani 1 1 d .
H9A H -0.4753 0.2270 -0.4977 0.063 Uiso 1 1 calc R
H9B H -0.5800 0.1411 -0.4449 0.063 Uiso 1 1 calc R
H9C H -0.4349 0.1842 -0.3946 0.063 Uiso 1 1 calc R
C10 C -0.8277(2) 0.5303(4) -0.46603(16) 0.0437(7) Uani 1 1 d .
H10A H -0.8816 0.6271 -0.4454 0.052 Uiso 1 1 calc R
H10B H -0.8745 0.4766 -0.5213 0.052 Uiso 1 1 calc R
H10C H -0.7458 0.5862 -0.4759 0.052 Uiso 1 1 calc R
O1 O -0.34785(15) 0.4661(2) -0.27259(11) 0.0425(5) Uani 1 1 d .
O2 O -0.54432(15) 0.4111(2) -0.42181(10) 0.0352(4) Uani 1 1 d .
O3 O -0.79954(15) 0.3829(2) -0.39971(11) 0.0382(5) Uani 1 1 d .
O4 O -0.95272(17) 0.5194(3) -0.28785(14) 0.0550(6) Uani 1 1 d .
O5 O -0.89096(18) 0.3689(3) -0.16480(13) 0.0526(5) Uani 1 1 d .
O6 O -0.3390(2) 0.6559(3) -0.10989(14) 0.0764(7) Uani 1 1 d .
O7 O -0.3992(2) 0.4131(3) -0.04597(13) 0.0781(8) Uani 1 1 d .
N1 N -0.4086(2) 0.5210(3) -0.10781(15) 0.0464(6) Uani 1 1 d .
N2 N -0.8694(2) 0.4440(3) -0.23249(15) 0.0402(6) 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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C2 C1 C6 117.3(2)
C1 C2 C3 123.5(2)
C1 C2 N1 118.3(2)
C3 C2 N1 118.2(2)
O1 C3 C4 123.1(2)
O1 C3 C2 119.3(2)
C4 C3 C2 117.4(2)
O2 C4 C5 119.1(2)
O2 C4 C3 119.7(2)
C5 C4 C3 121.2(2)
O3 C5 C4 121.0(2)
O3 C5 C6 120.3(2)
C4 C5 C6 118.4(2)
C1 C6 C5 122.1(2)
C1 C6 N2 117.0(2)
C5 C6 N2 120.8(2)
C3 O1 C8 117.40(19)
C4 O2 C9 114.97(18)
C5 O3 C10 114.35(18)
O6 N1 O7 124.2(2)
O6 N1 C2 118.1(2)
O7 N1 C2 117.6(2)
O4 N2 O5 124.4(2)
O4 N2 C6 118.3(2)
O5 N2 C6 117.3(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C2 1.367(3)
C1 C6 1.387(3)
C2 C3 1.397(3)
C2 N1 1.474(3)
C3 O1 1.354(3)
C3 C4 1.395(3)
C4 O2 1.375(3)
C4 C5 1.386(3)
C5 O3 1.356(3)
C5 C6 1.398(3)
C6 N2 1.471(3)
C8 O1 1.430(3)
C9 O2 1.427(3)
C10 O3 1.459(3)
O4 N2 1.226(3)
O5 N2 1.232(3)
O6 N1 1.209(3)
O7 N1 1.217(3)
