3,4-Dichloro-1-nitrobenzene–1,4-dioxane (4/1)
Sarah A. Barnett; Johnston, Andrea; Florence, Alastair J.; Kennedy, Alan R.; Acta Crystallographica Section E 61 (2005) o3666–o3667; doi:10.1107/S1600536805030680

data_2207356
_publ_section_title
;
 3,4-Dichloro-1-nitrobenzene--1,4-dioxane (4/1)
;
_journal_coeditor_code           TK6265
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3666
_journal_page_last               o3667
_journal_paper_doi               10.1107/S1600536805030680
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C6 H3 Cl2 N1 O2, 0.25C4 H8 N2'
_chemical_formula_moiety         'C6 H3 Cl2 N1 O2, 0.25C4 H8 N2'
_chemical_formula_sum            'C7 H5 Cl2 N O2.5'
_chemical_formula_weight         214.02
_chemical_name_common            (C6H3Cl2NO2)4.(C4H8N2)'
_chemical_name_systematic
;
3,4-dichloro-1-nitrobenzene--1,4-dioxane (4/1)
;
_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                69.347(2)
_cell_angle_beta                 87.209(2)
_cell_angle_gamma                67.945(2)
_cell_formula_units_Z            4
_cell_length_a                   7.3850(3)
_cell_length_b                   9.7359(3)
_cell_length_c                   13.7218(5)
_cell_measurement_reflns_used    3895
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.0
_cell_volume                     851.63(6)
_computing_cell_refinement
;
DENZO and COLLECT
;
_computing_data_collection
;
COLLECT (Hooft, 1988) and DENZO (Otwinowski & Minor, 1997)
;
_computing_data_reduction        DENZO
_computing_molecular_graphics
;
SHELXTL (Bruker, 2000) and OLEX (Dolomanov et al., 2003)
;
_computing_publication_material  'SHELXL97 and PLATON (Spek 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f'
_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  0.047
_diffrn_reflns_av_sigmaI/netI    0.044
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15060
_diffrn_reflns_theta_full        27.8
_diffrn_reflns_theta_max         27.8
_diffrn_reflns_theta_min         1.6
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.050
_refine_ls_R_factor_gt           0.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0337P)^2^+0.3147P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.073
_refine_ls_wR_factor_ref         0.081
_reflns_number_gt                3176
_reflns_number_total             4003
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk6265.cif
_cod_data_source_block           I
_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        851.63(5)
_cod_original_formula_sum        'C7 H5 Cl2 N O2.50'
_cod_database_code               2207356
_cod_database_fobs_code          2207356