#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:26:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180339 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/08/7200842.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7200842
loop_
_publ_author_name
'Olejniczak, Anna'
'Katrusiak, Andrzej'
'Vij, Ashwani'
_publ_section_title
;
 Halogen⋯oxygen aggregation and disorder modes in pressure
 frozen XCF2CF2X : 1,4-dioxane (X = Br,I) complexes
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1240
_journal_paper_doi               10.1039/b822832a
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C4 H8 O2'
_chemical_formula_sum            'C4 H8 O2'
_chemical_formula_weight         88.10
_chemical_melting_point          285
_chemical_name_common            1,4-dioxane
_chemical_name_systematic
;
1,4-dioxane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.36(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.6590(10)
_cell_length_b                   6.4100(10)
_cell_length_c                   5.8920(10)
_cell_measurement_pressure       420000
_cell_measurement_reflns_used    180
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.59
_cell_measurement_theta_min      4.83
_cell_volume                     211.46(6)
_computing_cell_refinement       'CrysAlis (Oxford Diffraction, 2002)'
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis (Oxford Diffraction, 2002)'
_computing_molecular_graphics
;X-Seed (Barbour, 2001)
and POV-Ray (Persistence of Vision, 2004)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 16.4
_diffrn_measured_fraction_theta_full 0.304
_diffrn_measured_fraction_theta_max 0.304
_diffrn_measurement_device_type  'Kuma KM4CCD κ geometry'
_diffrn_measurement_method
;HP omega scans - for more details see:
A. Budzianowski, A. Katrusiak in High-Pressure Crystallography
(Eds.: A. Katrusiak, P. F. McMillan),
Dordrecht: Kluwer Acad. Publ., 2004 pp.157-168
;
_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  0.1265
_diffrn_reflns_av_sigmaI/netI    0.1116
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            1696
_diffrn_reflns_theta_full        29.59
_diffrn_reflns_theta_max         29.59
_diffrn_reflns_theta_min         4.83
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.50
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Katrusiak, A. (2003). REDSHADE - Program for correcting
reflections intensities for DAC absorption, gasket shadowing
and sample crystal absorption. Adam Mickiewicz University, Poznań.
Katrusiak, A. (2004). Z. Kristallogr. 219, 461-467
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             96
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       1.7(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.416
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.416
_refine_ls_R_factor_all          0.2073
_refine_ls_R_factor_gt           0.1784
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0757P)²+1.1475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3250
_refine_ls_wR_factor_ref         0.3400
_reflns_number_gt                149
_reflns_number_total             180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822832a.txt
_cod_data_source_block           C4H8O2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      'P 2(1)/n'
_cod_database_code               7200842
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.7141(19) 0.6145(11) 0.521(3) 0.091(15) Uani 1 1 d . . .
C1 C 0.504(3) 0.7049(18) 0.572(5) 0.06(3) Uani 1 1 d . . .
H1 H 0.4232 0.7746 0.4361 0.072 Uiso 1 1 calc R . .
H2 H 0.5429 0.8089 0.6908 0.072 Uiso 1 1 calc R . .
C2 C 0.663(4) 0.4587(18) 0.348(5) 0.06(2) Uani 1 1 d . . .
H3 H 0.8097 0.3928 0.3193 0.069 Uiso 1 1 calc R . .
H4 H 0.5873 0.5222 0.2065 0.069 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.066(12) 0.030(5) 0.15(3) -0.015(7) -0.072(17) 0.001(5)
C1 0.066(17) 0.025(5) 0.08(6) 0.009(10) -0.02(3) -0.016(7)
C2 0.075(19) 0.042(7) 0.05(5) -0.023(11) -0.01(3) 0.008(8)
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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C2 110.6(12) . . ?
O1 C1 C2 111.4(11) . 3_666 ?
O1 C1 H1 109.3 . . ?
C2 C1 H1 109.3 3_666 . ?
O1 C1 H2 109.3 . . ?
C2 C1 H2 109.3 3_666 . ?
H1 C1 H2 108.0 . . ?
O1 C2 C1 109(3) . 3_666 ?
O1 C2 H3 109.8 . . ?
C1 C2 H3 109.8 3_666 . ?
O1 C2 H4 109.8 . . ?
C1 C2 H4 109.8 3_666 . ?
H3 C2 H4 108.3 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.39(3) . ?
O1 C2 1.43(2) . ?
C1 C2 1.53(4) 3_666 ?
C1 H1 0.9700 . ?
C1 H2 0.9700 . ?
C2 C1 1.53(4) 3_666 ?
C2 H3 0.9700 . ?
C2 H4 0.9700 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 O1 C1 C2 58(3) . . . 3_666 ?
C1 O1 C2 C1 -57.0(16) . . . 3_666 ?
