#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:46:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180448 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/17/7211798.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_7211798
loop_
_publ_author_name
'Yufit, D. S.'
'Howard, J. A. K.'
_publ_section_title
;
 Low-melting molecular complexes of chloroform
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              737
_journal_paper_doi               10.1039/b914851e
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C H Cl3, C5 H8 O'
_chemical_formula_sum            'C6 H9 Cl3 O'
_chemical_formula_weight         203.48
_chemical_melting_point          '-93 -95C'
_chemical_name_common            'cyclopentanone chloroform clathrate (1:1)'
_chemical_name_systematic        'cyclopentanone chloroform clathrate (1:1)'
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.05(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9104(13)
_cell_length_b                   9.6599(14)
_cell_length_c                   10.1505(15)
_cell_measurement_reflns_used    2893
_cell_measurement_temperature    178(1)
_cell_measurement_theta_max      2.54
_cell_measurement_theta_min      29.78
_cell_volume                     933.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics
;
Olex2, Durham University (compiled Apr 2 2009 15:09:25)
;
_computing_publication_material
;
Olex2, Durham University (compiled Apr 2 2009 15:09:25)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)/Bruker'
_diffrn_ambient_temperature      178(1)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.0
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.807
_diffrn_measured_fraction_theta_max 0.807
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7481
_diffrn_reflns_theta_full        28.99
_diffrn_reflns_theta_max         28.99
_diffrn_reflns_theta_min         2.54
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           25.0
_diffrn_source_power             1.25
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.917
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.039(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1999
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0352
_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)+(0.0500P)²+0.3000P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                1598
_reflns_number_total             1999
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b914851e.txt
_cod_data_source_block           II_CCP
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7211798
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
Cl1 Cl 0.67538(7) 0.29322(5) 0.42381(5) 0.0527(2) Uani 1 1 d
Cl2 Cl 0.76874(8) 0.44151(7) 0.67732(7) 0.0748(3) Uani 1 1 d
Cl3 Cl 0.88174(8) 0.17067(7) 0.64793(8) 0.0779(3) Uani 1 1 d
C1S C 0.8182(2) 0.32712(19) 0.56502(19) 0.0384(5) Uani 1 1 d
O1 O 0.86118(16) 0.60257(15) 0.40412(18) 0.0558(4) Uani 1 1 d
C1 C 0.7649(2) 0.68384(19) 0.3903(2) 0.0413(5) Uani 1 1 d
C2 C 0.7759(3) 0.8274(3) 0.4505(3) 0.0560(6) Uani 1 1 d
C3 C 0.6252(3) 0.8746(3) 0.4285(3) 0.0619(7) Uani 1 1 d
C4 C 0.5443(3) 0.7999(2) 0.2993(3) 0.0522(6) Uani 1 1 d
C5 C 0.6159(3) 0.6596(2) 0.3101(3) 0.0550(6) Uani 1 1 d
H1 H 0.889(2) 0.368(2) 0.539(2) 0.047(6) Uiso 1 1 d
H21 H 0.824(4) 0.826(3) 0.543(4) 0.093(11) Uiso 1 1 d
H22 H 0.824(3) 0.882(3) 0.398(3) 0.086(9) Uiso 1 1 d
H31 H 0.596(4) 0.835(4) 0.517(4) 0.103(11) Uiso 1 1 d
H32 H 0.616(3) 0.973(4) 0.426(3) 0.089(10) Uiso 1 1 d
H41 H 0.436(4) 0.798(3) 0.293(3) 0.076(9) Uiso 1 1 d
H42 H 0.556(3) 0.851(3) 0.222(3) 0.073(8) Uiso 1 1 d
H51 H 0.573(3) 0.593(3) 0.365(3) 0.089(10) Uiso 1 1 d
H52 H 0.612(3) 0.623(4) 0.225(3) 0.091(10) Uiso 1 1 d
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
Cl1 0.0568(5) 0.0501(3) 0.0431(3) 0.00121(19) 0.0004(3) -0.0120(2)
Cl2 0.0966(6) 0.0746(4) 0.0677(4) -0.0328(3) 0.0468(4) -0.0378(4)
Cl3 0.0552(5) 0.0660(4) 0.0985(5) 0.0422(4) -0.0020(4) -0.0049(3)
C1S 0.0340(14) 0.0416(9) 0.0390(9) 0.0034(7) 0.0089(9) -0.0076(8)
O1 0.0382(11) 0.0454(8) 0.0849(11) 0.0195(7) 0.0187(8) 0.0067(6)
C1 0.0377(15) 0.0380(9) 0.0489(11) 0.0121(8) 0.0131(10) -0.0008(8)
C2 0.0518(18) 0.0535(13) 0.0603(15) -0.0116(10) 0.0114(13) -0.0044(10)
C3 0.0570(19) 0.0536(14) 0.0754(17) -0.0110(12) 0.0191(14) 0.0070(11)
C4 0.0459(18) 0.0421(11) 0.0658(14) 0.0077(9) 0.0109(12) 0.0078(9)
C5 0.0428(18) 0.0367(10) 0.0795(17) -0.0011(10) 0.0066(13) 0.0004(9)
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'
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
Cl1 C1S Cl2 110.09(12)
Cl1 C1S Cl3 109.48(10)
Cl2 C1S Cl3 110.98(11)
Cl1 C1S H1 111.0(15)
Cl2 C1S H1 107.0(14)
Cl3 C1S H1 108.3(15)
O1 C1 C5 126.1(2)
O1 C1 C2 125.6(2)
C5 C1 C2 108.34(19)
C1 C2 C3 105.0(2)
C1 C2 H21 111(2)
C3 C2 H21 111(2)
C1 C2 H22 105.9(18)
C3 C2 H22 111.7(19)
H21 C2 H22 112(3)
C2 C3 C4 104.3(2)
C2 C3 H31 104.5(19)
C4 C3 H31 110.6(19)
C2 C3 H32 113(2)
C4 C3 H32 115(2)
H31 C3 H32 109(3)
C3 C4 C5 103.7(2)
C3 C4 H41 110.3(15)
C5 C4 H41 115.9(15)
C3 C4 H42 107.8(18)
C5 C4 H42 110.8(17)
H41 C4 H42 108(2)
C1 C5 C4 105.75(19)
C1 C5 H51 107.4(18)
C4 C5 H51 110.1(18)
C1 C5 H52 110(2)
C4 C5 H52 112(2)
H51 C5 H52 111(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cl1 C1S 1.745(2)
Cl2 C1S 1.752(2)
Cl3 C1S 1.759(2)
C1S H1 0.90(2)
O1 C1 1.213(2)
C1 C5 1.494(4)
C1 C2 1.507(3)
C2 C3 1.517(4)
C2 H21 0.93(4)
C2 H22 0.96(3)
C3 C4 1.518(4)
C3 H31 1.09(4)
C3 H32 0.95(3)
C4 C5 1.519(3)
C4 H41 1.05(3)
C4 H42 0.96(3)
C5 H51 1.02(3)
C5 H52 0.93(3)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1S H1 O1 0.90(2) 2.62(2) 3.211(2) 123.8(18) .
C1S H1 O1 0.90(2) 2.40(2) 3.179(3) 144.1(19) 3_766
