#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/43/1504350.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_1504350
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                   7.5572(9)
_cell_length_b                   9.1829(18)
_cell_length_c                   5.713(3)
_cell_measurement_reflns_used    1937
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.18
_cell_measurement_theta_min      2.69
_cell_volume                     396.5(2)
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_data_reduction
'CrysAlisRED (Oxford Diffraction, 2004); REDSHABS (Katrusiak, A.  2003)'
_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_environment      'diamond-anvil cell'
_diffrn_ambient_pressure         590000
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.480
_diffrn_measured_fraction_theta_max 0.480
_diffrn_measurement_device_type  'KM-4 CCD'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            2372
_diffrn_reflns_theta_full        25.18
_diffrn_reflns_theta_max         25.18
_diffrn_reflns_theta_min         4.44
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.394
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Correction for absorption of the diamond-anvil cell and the sample 
 were made using program REDSHABS (Katrusiak, A. (2003) REDSHABS. Adam
 Mickiewicz University Poznań; Katrusiak, A. (2004) Z. Kristallogr.
 219, 461-467).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             200
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         183
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0514
_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)+(0.0675P)²+0.5989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1427
_reflns_number_gt                180
_reflns_number_total             183
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp075491p_si.cif
_cod_data_source_block           11DCE_059GPa
_cod_database_code               1504350
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 0.88964(17) 0.59256(13) 0.2352(4) 0.0547(12) Uani 1 1 d D
C1 C 0.9346(7) 0.7500 0.4091(16) 0.028(3) Uani 1 2 d S
H11 H 1.046(6) 0.7500 0.451(12) 0.000 Uiso 1 2 d SD
C2 C 0.8249(10) 0.7500 0.6288(19) 0.042(3) Uani 1 2 d SD
H21 H 0.723(5) 0.7500 0.569(9) 0.000 Uiso 1 2 d SD
H22 H 0.847(3) 0.674(3) 0.704(5) 0.000 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 108.0(5) 7_575 y
C2 C1 Cl1 111.0(3) . y
Cl1 C1 H11 110(2) . y
C1 C2 H21 100(4) . y
C1 C2 H22 109(2) . y
C2 C1 H11 108(4) . y
H21 C2 H22 113(2) . y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 C1 1.787(5) y
C1 C2 1.504(13) y
C1 H11 0.87(4) y
C2 H21 0.84(3) y
C2 H22 0.84(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 -60.1(3) . . y
Cl1 C1 C2 H22 58.1(13) . . y
Cl1 C1 C2 H22 -178.3(13) . 7_575 y
Cl1 C1 C2 H21 60.1(3) 7_575 . y
Cl1 C1 C2 H22 178.3(13) 7_575 . y
Cl1 C1 C2 H22 -58.1(13) 7_575 7_575 y
H11 C1 C2 H21 180.000(7) . . y
H11 C1 C2 H22 -61.8(13) . . y
H11 C1 C2 H22 61.8(13) . 7_575 y
