#------------------------------------------------------------------------------
#$Date: 2018-01-31 12:05:05 +0100 (Wed 31 de Jan de 2018) $
#$Revision: 205956 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/04/2010492.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_2010492
loop_
_publ_author_name
'Bhar, Abdenbi'
'Aune, Jean Pierre'
'Benali-Cherif, Nourredine'
'Benmenni, Leila'
'Giorgi, Michel'
_publ_section_title
;
 Three Polychloromononitrobenzenes: C₆H₃Cl₂NO₂,
 C₆H₂Cl₃NO₂ and C₆HCl₄NO₂
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              256
_journal_page_last               260
_journal_paper_doi               10.1107/S0108270194002957
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C6 H3 Cl2 N O2'
_chemical_formula_weight         192
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 92.94(6)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   3.873(2)
_cell_length_b                   13.687(2)
_cell_length_c                   7.013(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      16
_cell_measurement_theta_min      10
_cell_volume                     371.3(3)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       θ-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.102
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            665
_diffrn_reflns_theta_max         24
_diffrn_standards_decay_%        -39.3
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_description       rectangular
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.37(4)
_refine_diff_density_min         -0.36(4)
_refine_ls_goodness_of_fit_obs   2.024
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     55
_refine_ls_number_reflns         460
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Iₒ) + (0.04Iₒ)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.059
_reflns_number_observed          462
_reflns_number_total             559
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            pa1066.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(I~o~) +
(0.04I~o~)^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^(I~o~) + (0.04I~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        371.30(10)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'C6 H3 Cl2 N1 O2'
_cod_database_code               2010492
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z
3 -x,-y,-z
4 x,-y+1/2,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl(3) .8704(3) .44558(7) .23270(10)
O(1) .3460(8) .3268(2) .8587(4)
N .41000(10) .250 .7874(6)
C(1) .56700(10) .250 .5998(6)
C(2) .6365(9) .3387(2) .5188(5)
C(3) .7812(8) .3366(2) .3426(5)
C(4) .85400(10) .250 .2539(6)
H(2) .5827 .4026 .5848
H(4) .9553 .2500 .1231
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(1) N O(1) 118.4(2) yes
N C(1) C(2) 117.8(2) yes
C(1) C(2) C(3) 116.7(3) yes
Cl(3) C(3) C(2) 118.9(3) yes
Cl(3) C(3) C(4) 119.6(3) yes
C(2) C(3) C(4) 121.6(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cl(3) C(3) 1.722(3) yes
N O(1) 1.196(3) yes
N C(1) 1.478(6) yes
C(1) C(2) 1.372(4) yes
C(2) C(3) 1.382(5) yes
C(3) C(4) 1.375(4) yes
