#------------------------------------------------------------------------------
#$Date: 2017-10-13 08:28:26 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201972 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/26/2102625.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2102625
loop_
_publ_author_name
'Demartin, Francesco'
'Filippini, Giuseppe'
'Gavezzotti, Angelo'
'Rizzato, Silvia'
_publ_section_title
;
 X-ray diffraction and packing analysis on vintage crystals: Wilhelm
 Koerner's nitrobenzene derivatives from the School of Agricultural
 Sciences in Milano
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              609
_journal_page_last               620
_journal_paper_doi               10.1107/S0108768104014466
_journal_volume                  60
_journal_year                    2004
_chemical_formula_sum            'C7 H5 N3 O6'
_chemical_formula_weight         227.14
_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
_cell_angle_alpha                87.890(10)
_cell_angle_beta                 65.100(10)
_cell_angle_gamma                67.330(10)
_cell_formula_units_Z            2
_cell_length_a                   7.700(2)
_cell_length_b                   8.329(2)
_cell_length_c                   8.694(2)
_cell_measurement_reflns_used    855
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      2
_cell_volume                     461.4(2)
_computing_molecular_graphics    'SCHAKAL (Keller, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2000 (Burla et al., 2001)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       SMART
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3177
_diffrn_reflns_theta_full        23
_diffrn_reflns_theta_max         23
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_obs          0.0368
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0590P)²+0.1766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1112
_refine_ls_wR_factor_obs         0.1059
_reflns_number_total             1165
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            na5014.cif
_cod_data_source_block           K20
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        461.40(19)
_cod_database_code               2102625
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
C1 0.5306(3) 0.2715(3) 0.7162(3) 0.0475(6) Uani d . 1 C
C2 0.4326(3) 0.2750(3) 0.6125(3) 0.0427(5) Uani d . 1 C
C3 0.5364(3) 0.2471(3) 0.4362(3) 0.0438(6) Uani d . 1 C
C4 0.7444(3) 0.2201(3) 0.3578(3) 0.0512(6) Uani d . 1 C
C5 0.8458(4) 0.2176(3) 0.4567(4) 0.0611(7) Uani d . 1 C
H5 0.9864 0.1991 0.4043 0.073 Uiso calc R 1 H
C6 0.7398(4) 0.2422(3) 0.6318(3) 0.0574(7) Uani d . 1 C
H6 0.8113 0.239 0.6962 0.069 Uiso calc R 1 H
C1M 0.4228(4) 0.2909(4) 0.9079(3) 0.0677(7) Uani d . 1 C
H111 0.279 0.3105 0.9446 0.102 Uiso calc R 1 H
H112 0.4286 0.3891 0.9568 0.102 Uiso calc R 1 H
H113 0.4916 0.1855 0.9452 0.102 Uiso calc R 1 H
N1 0.2113(3) 0.3027(3) 0.6933(3) 0.0550(6) Uani d . 1 N
O1 0.0856(3) 0.4387(3) 0.7903(3) 0.0828(6) Uani d . 1 O
O2 0.1696(3) 0.1866(3) 0.6560(3) 0.0741(6) Uani d . 1 O
N2 0.4223(3) 0.2403(3) 0.3377(3) 0.0544(5) Uani d . 1 N
O3 0.2715(3) 0.3729(3) 0.3544(3) 0.0783(6) Uani d . 1 O
O4 0.4827(3) 0.1017(3) 0.2528(3) 0.0764(6) Uani d . 1 O
N3 0.8586(4) 0.2005(3) 0.1702(3) 0.0715(7) Uani d . 1 N
O5 0.7567(4) 0.2705(3) 0.0919(3) 0.0918(7) Uani d . 1 O
O6 1.0476(4) 0.1175(3) 0.1069(3) 0.1043(8) Uani d . 1 O
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 0.0502(14) 0.0483(13) 0.0545(14) -0.0224(10) -0.0303(11) 0.0092(10)
C2 0.0368(12) 0.0449(12) 0.0512(13) -0.0187(10) -0.0221(10) 0.0093(10)
C3 0.0478(13) 0.0412(12) 0.0519(14) -0.0211(10) -0.0279(11) 0.0095(10)
C4 0.0485(14) 0.0519(14) 0.0520(14) -0.0257(11) -0.0162(11) 0.0052(11)
C5 0.0399(13) 0.0653(16) 0.0814(19) -0.0271(12) -0.0244(13) 0.0079(13)
C6 0.0536(15) 0.0654(15) 0.0707(18) -0.0286(12) -0.0391(14) 0.0111(13)
C1M 0.0759(18) 0.0845(19) 0.0556(15) -0.0357(15) -0.0379(14) 0.0130(13)
N1 0.0433(12) 0.0693(14) 0.0577(13) -0.0248(11) -0.0258(10) 0.0143(11)
O1 0.0472(11) 0.0913(15) 0.0806(14) -0.0121(10) -0.0152(10) -0.0084(12)
O2 0.0598(11) 0.0904(14) 0.0970(15) -0.0468(10) -0.0426(10) 0.0226(11)
N2 0.0663(14) 0.0574(13) 0.0568(12) -0.0315(11) -0.0374(11) 0.0170(10)
O3 0.0816(13) 0.0755(13) 0.0938(15) -0.0213(11) -0.0629(12) 0.0189(10)
O4 0.1145(16) 0.0657(12) 0.0776(13) -0.0439(11) -0.0610(12) 0.0097(10)
N3 0.0675(17) 0.0764(16) 0.0629(15) -0.0406(13) -0.0113(13) 0.0020(12)
O5 0.1097(18) 0.1111(18) 0.0592(12) -0.0575(14) -0.0310(12) 0.0256(12)
O6 0.0641(15) 0.125(2) 0.0867(16) -0.0411(13) 0.0042(12) -0.0138(14)
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 0 '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 0.006 '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
C6 C1 C2 116.0(2)
C6 C1 C1M 120.6(2)
C2 C1 C1M 123.3(2)
C3 C2 C1 122.86(19)
C3 C2 N1 118.08(18)
C1 C2 N1 119.0(2)
C2 C3 C4 119.01(19)
C2 C3 N2 118.64(19)
C4 C3 N2 122.3(2)
C3 C4 C5 119.6(2)
C3 C4 N3 121.1(2)
C5 C4 N3 119.3(2)
C6 C5 C4 120.1(2)
C5 C6 C1 122.4(2)
O1 N1 O2 125.6(2)
O1 N1 C2 117.4(2)
O2 N1 C2 117.0(2)
O4 N2 O3 125.8(2)
O4 N2 C3 117.14(19)
O3 N2 C3 117.0(2)
O6 N3 O5 125.6(3)
O6 N3 C4 116.9(3)
O5 N3 C4 117.5(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C6 1.381(3)
C1 C2 1.392(3)
C1 C1M 1.498(3)
C2 C3 1.376(3)
C2 N1 1.467(3)
C3 C4 1.377(3)
C3 N2 1.478(3)
C4 C5 1.378(3)
C4 N3 1.470(3)
C5 C6 1.369(4)
N1 O1 1.212(3)
N1 O2 1.221(3)
N2 O4 1.206(3)
N2 O3 1.213(3)
N3 O6 1.215(3)
N3 O5 1.219(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 11270
