#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/43/1504349.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_1504349
loop_
_publ_author_name
'Bujak, Maciej'
'Podsiadło, Marcin'
'Katrusiak, Andrzej'
_publ_section_title
;
 1,1-Dichloroethane: a molecular crystal structure without van der Waals
 contacts?
;
_journal_issue                   4
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              1184
_journal_page_last               1188
_journal_paper_doi               10.1021/jp075491p
_journal_volume                  112
_journal_year                    2008
_chemical_formula_moiety         'C2 H4 Cl2'
_chemical_formula_sum            'C2 H4 Cl2'
_chemical_formula_weight         98.95
_chemical_melting_point          176.19
_chemical_name_common
;
 1,1-dichloroethane
;
_chemical_name_systematic
; 
 1,1-dichloroethane  
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8716(16)
_cell_length_b                   9.404(2)
_cell_length_c                   5.8862(11)
_cell_measurement_reflns_used    1714
_cell_measurement_temperature    160.0(1)
_cell_measurement_theta_max      29.12
_cell_measurement_theta_min      3.46
_cell_volume                     435.72(15)
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL--97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL--97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS--97 (Sheldrick, 1997)'
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'KM-4 CCD'
_diffrn_measurement_method       ω-scans
_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  0.1073
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1983
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         4.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.268
_exptl_absorpt_correction_T_max  0.8837
_exptl_absorpt_correction_T_min  0.7855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 Correction for absorption was made using XEMP (SHELXTL, 
 Sheldrick (1990)).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             200
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.038(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.249
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         417
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.238
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0461
_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)+(0.0438P)²+0.1695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1187
_reflns_number_gt                407
_reflns_number_total             417
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp075491p_si.cif
_cod_data_source_block           11DCE_160K
_cod_original_cell_volume        435.71(15)
_cod_database_code               1504349
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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
Cl1 Cl 0.88669(9) 0.59571(7) 0.23426(11) 0.0456(5) Uani 1 1 d D
C1 C 0.9329(4) 0.7500 0.4010(5) 0.0321(8) Uani 1 2 d S
H11 H 1.053(5) 0.7500 0.420(6) 0.039 Uiso 1 2 d SD
C2 C 0.8311(5) 0.7500 0.6151(6) 0.0417(9) Uani 1 2 d SD
H21 H 0.716(4) 0.7500 0.572(7) 0.062 Uiso 1 2 d SD
H22 H 0.859(3) 0.668(2) 0.695(4) 0.062 Uiso 1 1 d D
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'
Cl Cl 0.1484 0.1585 '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_3
_geom_angle_publ_flag
Cl1 C1 Cl1 108.37(17) 7_575 y
C2 C1 Cl1 110.72(14) . y
Cl1 C1 H11 105.4(11) . y
C1 C2 H21 107(3) . y
C1 C2 H22 107.3(18) . y
C2 C1 H11 116(2) . y
H21 C2 H22 111.3(15) . y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 C1 1.789(2) y
C1 C2 1.493(5) y
C1 H11 0.95(4) y
C2 H21 0.94(3) y
C2 H22 0.93(3) y
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_4
_geom_torsion_publ_flag
Cl1 C1 C2 H21 -60.12(14) . . y
Cl1 C1 C2 H22 59.3(10) . . y
Cl1 C1 C2 H22 -179.6(10) . 7_575 y
Cl1 C1 C2 H21 60.12(14) 7_575 . y
Cl1 C1 C2 H22 179.6(10) 7_575 . y
Cl1 C1 C2 H22 -59.3(10) 7_575 7_575 y
H11 C1 C2 H21 180.000(4) . . y
H11 C1 C2 H22 -60.5(10) . . y
H11 C1 C2 H22 60.5(10) . 7_575 y
