Three Polychloromononitrobenzenes: C~6~H~3~Cl~2~NO~2~, C~6~H~2~Cl~3~NO~2~ and C~6~HCl~4~NO~2~
Bhar, Abdenbi; Aune, Jean Pierre; Benali-Cherif, Nourredine; Benmenni, Leila; Giorgi, Michel; Acta Crystallographica Section C 51 (1995) 256–260; doi:10.1107/S0108270194002957

data_2010493
_publ_section_title
;
 Three Polychloromononitrobenzenes: C~6~H~3~Cl~2~NO~2~,
 C~6~H~2~Cl~3~NO~2~ and C~6~HCl~4~NO~2~
;
_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 H2 Cl3 N O2'
_chemical_formula_weight         226.45
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                101.08(2)
_cell_angle_beta                 98.10(2)
_cell_angle_gamma                84.38(3)
_cell_formula_units_Z            4
_cell_length_a                   7.842(2)
_cell_length_b                   14.450(5)
_cell_length_c                   7.548(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      17
_cell_measurement_theta_min      11
_cell_volume                     828.8(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  'not measured'
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1587
_diffrn_reflns_theta_max         24
_diffrn_standards_decay_%        -34.7
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.0619
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_description       rectangular
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.80(2)
_refine_diff_density_min         -0.69(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.086
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     217
_refine_ls_number_reflns         1293
_refine_ls_R_factor_obs          0.06
_refine_ls_shift/esd_max         0.08
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s(I~o~)^2^ + (0.04I~o~)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.08
_reflns_number_observed          1300
_reflns_number_total             1571
_reflns_observed_criterion       'I>3\s(I) '
_cod_data_source_file            pa1066.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'none ' changed to 'none'
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 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        828.9(4)
_cod_original_formula_sum        'C6 H2 Cl3 N1 O2'
_cod_database_code               2010493