#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/58/2005837.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_2005837
loop_
_publ_author_name
'Huang, S. D.'
'Cox, O.'
'Cordero, M.'
'Piñeiro, S.'
_publ_contact_author
;
Songping D. Huang
Department of Chemistry
University of Puerto Rico
PO Box 23346
San Juan
PR 00931
USA
;
_publ_section_title
;
 α,α-Diacetoxy-2,4-dichloro-5-nitrobenzaldehyde
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3116
_journal_page_last               3118
_journal_paper_doi               10.1107/S010827019601102X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C11 H9 Cl2 N O6'
_chemical_formula_sum            'C11 H9 Cl2 N O6'
_chemical_formula_weight         322.10
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 105.44(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.661(3)
_cell_length_b                   7.216(1)
_cell_length_c                   14.796(2)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      15.0
_cell_volume                     1303.0(4)
_computing_cell_refinement       CAD-4/PC
_computing_data_collection       'CAD-4/PC (Enraf-Nonius, 1994)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985, 1992)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution
'SIR92 (Altomare, Cascarano, Giacovazzo & Guagliardi, 1993)'
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2115
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 3
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_meas      ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             656.00
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.40
_refine_ls_extinction_coef       0.57957
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   2.630
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         1471
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0571
_refine_ls_shift/esd_max         0.0299
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.0009Fo²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0665
_reflns_number_observed          1471
_reflns_number_total             2049
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            ta1112.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) + 0.0009Fo^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(Fo) +
0.0009Fo^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005837
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,1/2+y,1/2-z'
'   -x,   -y,   -z'
'   +x,1/2-y,1/2+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_thermal_displace_type
Cl(1) 0.35683(9) -0.1543(2) 0.05874(9) 0.0519(4) Uij
Cl(2) -0.0268(1) -0.3676(2) 0.1001(1) 0.0613(5) Uij
O(1) 0.2840(2) 0.3278(4) 0.0336(2) 0.0374(9) Uij
O(2) 0.2970(2) 0.3647(4) 0.1888(2) 0.0396(9) Uij
O(3) 0.4499(3) 0.2664(6) 0.0129(2) 0.068(1) Uij
O(4) 0.4723(2) 0.4531(5) 0.2149(2) 0.059(1) Uij
O(5) -0.1020(3) -0.0662(6) 0.1901(3) 0.084(2) Uij
O(6) -0.0810(3) 0.2075(6) 0.1433(3) 0.070(1) Uij
N -0.0536(3) 0.0490(7) 0.1565(3) 0.047(1) Uij
C(1) 0.2245(3) 0.0858(6) 0.1166(3) 0.031(1) Uij
C(2) 0.2386(3) -0.0927(6) 0.0897(3) 0.035(1) Uij
C(3) 0.1617(3) -0.2285(6) 0.0852(3) 0.040(1) Uij
C(4) 0.0654(3) -0.1898(6) 0.1089(3) 0.037(1) Uij
C(5) 0.0480(3) -0.0099(7) 0.1335(3) 0.035(1) Uij
C(6) 0.1254(3) 0.1258(6) 0.1380(3) 0.034(1) Uij
C(7) 0.3086(3) 0.2357(6) 0.1217(3) 0.033(1) Uij
C(8) 0.3626(4) 0.3343(7) -0.0155(3) 0.040(1) Uij
C(9) 0.3201(4) 0.4344(7) -0.1044(4) 0.055(2) Uij
C(10) 0.3864(3) 0.4678(6) 0.2331(3) 0.038(1) Uij
C(11) 0.3608(4) 0.5919(7) 0.3034(4) 0.055(2) Uij
H(1) 0.1745 -0.3500 0.0657 0.0476 Uij
H(2) 0.1117 0.2481 0.1559 0.0407 Uij
H(3) 0.3806 0.1856 0.1371 0.0399 Uij
H(4) 0.3006 0.5569 -0.0918 0.0657 Uij
H(5) 0.3751 0.4389 -0.1373 0.0657 Uij
H(6) 0.2575 0.3719 -0.1415 0.0657 Uij
H(7) 0.4241 0.6612 0.3336 0.0661 Uij
H(8) 0.3036 0.6743 0.2734 0.0661 Uij
H(9) 0.3379 0.5204 0.3487 0.0661 Uij
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H 0.000 0.000 'International Tables'
C 0.003 0.002 'International Tables'
O 0.011 0.006 'International Tables'
Cl 0.148 0.159 'International Tables'
N 0.006 0.003 'International Tables'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
4 -2 2
-5 -1 4
-2 2 5
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(7) O(1) C(8) 119.1(3) yes
C(7) O(2) C(10) 118.2(3) yes
O(5) N O(6) 124.4(4) yes
O(5) N C(5) 117.5(4) no
O(6) N C(5) 118.0(4) no
C(2) C(1) C(6) 116.9(4) no
C(2) C(1) C(7) 122.9(4) no
C(6) C(1) C(7) 120.2(4) no
Cl(1) C(2) C(1) 120.3(3) yes
Cl(1) C(2) C(3) 117.1(3) yes
C(1) C(2) C(3) 122.6(4) no
C(2) C(3) C(4) 120.4(4) no
Cl(2) C(4) C(3) 117.2(4) no
Cl(2) C(4) C(5) 124.7(3) no
C(3) C(4) C(5) 118.0(4) no
N C(5) C(4) 122.7(4) yes
N C(5) C(6) 115.9(4) yes
C(4) C(5) C(6) 121.4(4) no
C(1) C(6) C(5) 120.7(4) no
O(1) C(7) O(2) 107.5(3) yes
O(1) C(7) C(1) 108.1(3) yes
O(2) C(7) C(1) 107.9(3) yes
O(1) C(8) O(3) 122.4(4) yes
O(1) C(8) C(9) 110.2(4) yes
O(3) C(8) C(9) 127.4(4) yes
O(2) C(10) O(4) 122.2(4) yes
O(2) C(10) C(11) 111.0(3) yes
O(4) C(10) C(11) 126.8(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cl(1) C(2) 1.735(4) yes
Cl(2) C(4) 1.716(4) yes
O(1) C(7) 1.422(5) yes
O(1) C(8) 1.380(5) yes
O(2) C(7) 1.397(5) yes
O(2) C(10) 1.368(5) yes
O(3) C(8) 1.180(5) yes
O(4) C(10) 1.192(5) yes
O(5) N 1.214(5) yes
O(6) N 1.196(5) yes
N C(5) 1.479(5) yes
C(1) C(2) 1.374(6) no
C(1) C(6) 1.403(5) no
C(1) C(7) 1.506(6) no
C(2) C(3) 1.371(6) no
C(3) C(4) 1.383(6) no
C(4) C(5) 1.381(6) no
C(5) C(6) 1.375(6) no
C(8) C(9) 1.471(7) no
C(10) C(11) 1.474(6) no
