#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:13:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180495 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/64/7216472.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_7216472
loop_
_publ_author_name
'Podsiadło, Marcin'
'Olejniczak, Anna'
'Katrusiak, Andrzej'
_publ_section_title
;
 Halogen∙∙∙halogen contra
 C−H∙∙∙halogen
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/c4ce00241e
_journal_year                    2014
_chemical_formula_moiety         'C H3 Cl'
_chemical_formula_sum            'C H3 Cl'
_chemical_formula_weight         50.48
_chemical_melting_point          175.5
_chemical_name_common            'methyl chloride'
_chemical_name_systematic
; 
chloromethane 
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.967(15)
_cell_length_b                   4.708(4)
_cell_length_c                   6.984(15)
_cell_measurement_reflns_used    425
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.68
_cell_measurement_theta_min      6.25
_cell_volume                     196.2(7)
_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         4380000
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.286
_diffrn_measured_fraction_theta_max 0.286
_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_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            408
_diffrn_reflns_theta_full        27.68
_diffrn_reflns_theta_max         27.68
_diffrn_reflns_theta_min         6.25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.410
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_type   analytical
_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    1.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             104
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.107
_refine_diff_density_min         -0.120
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.7(4)
_refine_ls_extinction_coef       0.12(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   1.278
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         69
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.266
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0208
_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)+(0.0266P)²+0.0429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0476
_reflns_number_gt                66
_reflns_number_total             69
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00241e2.cif
_cod_data_source_block           3cm_438GPa
_cod_database_code               7216472
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
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 0.0000 0.1199(2) 0.2520(8) 0.0418(11) Uani 1 2 d S
C1 C 0.0000 0.3856(9) 0.4202(8) 0.032(5) Uani 1 2 d S
H1 H 0.0000 0.5667 0.3571 0.047 Uiso 1 2 calc SR
H2 H 0.1314 0.3693 0.4988 0.047 Uiso 0.50 1 calc PR
H3 H -0.1314 0.3693 0.4988 0.047 Uiso 0.50 1 calc PR
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 0.038(4) 0.0431(9) 0.044(3) 0.0043(9) 0.000 0.000
C1 0.03(3) 0.035(2) 0.034(15) -0.009(3) 0.000 0.000
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
Cl1 C1 H1 109.5
Cl1 C1 H2 109.5
H1 C1 H2 109.5
Cl1 C1 H3 109.5
H1 C1 H3 109.5
H2 C1 H3 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cl1 C1 1.716(7)
C1 H1 0.9600
C1 H2 0.9600
C1 H3 0.9600
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_observed_status
4 0 -6 194.44 198.15 4.27 o
4 2 -6 1.61 1.86 0.95 o
3 1 -5 167.87 155.39 4.50 o
4 2 -5 95.89 97.63 24.79 o
3 3 -5 100.50 98.60 2.10 o
2 0 -4 495.30 483.77 7.50 o
3 1 -4 310.80 316.56 6.32 o
2 2 -4 1.33 1.05 0.28 o
4 2 -4 0.77 0.56 0.58 o
3 3 -4 89.71 97.02 1.26 o
2 4 -4 95.63 96.64 2.47 o
3 5 -4 36.47 29.52 3.20 o
1 1 -3 298.62 296.15 20.15 o
3 1 -3 154.56 165.71 11.09 o
2 2 -3 919.11 932.76 3.37 o
1 3 -3 124.75 120.52 1.36 o
3 3 -3 73.77 77.52 17.08 o
2 4 -3 7.08 9.59 0.93 o
2 0 -2 1291.13 1248.42 12.11 o
1 1 -2 1535.26 1629.69 17.37 o
2 2 -2 3.87 3.87 0.73 o
1 3 -2 297.75 313.98 5.68 o
0 4 -2 181.15 178.34 3.49 o
2 4 -2 154.48 161.89 2.94 o
1 5 -2 92.04 92.67 2.14 o
1 1 -1 1632.00 1651.14 6.61 o
0 2 -1 1315.32 1289.64 6.98 o
2 2 -1 819.45 783.08 2.84 o
1 3 -1 478.04 490.17 4.72 o
0 4 -1 3.90 4.57 1.04 o
2 4 -1 3.18 2.71 0.50 o
1 5 -1 47.60 44.16 1.52 o
0 2 0 26.19 24.48 0.65 o
1 3 0 142.45 144.07 1.13 o
0 4 0 501.55 493.76 8.54 o
1 5 0 35.30 34.52 0.97 o
1 1 1 1649.50 1624.69 5.33 o
0 2 1 1289.79 1321.47 8.29 o
2 2 1 806.51 776.51 1.60 o
1 3 1 484.37 485.10 3.49 o
0 4 1 3.78 4.33 0.71 o
2 4 1 3.07 3.48 0.30 o
1 5 1 48.30 43.10 1.22 o
2 0 2 1315.79 1223.16 14.37 o
1 1 2 1519.07 1612.49 18.65 o
0 2 2 7.40 4.70 0.91 o
2 2 2 4.06 5.47 0.38 o
1 3 2 295.14 315.90 4.59 o
0 4 2 185.33 178.69 2.99 o
2 4 2 157.93 167.78 4.17 o
1 5 2 90.54 91.04 1.99 o
1 1 3 295.66 306.61 33.78 o
3 1 3 154.90 176.88 17.82 o
2 2 3 920.06 907.02 8.24 o
1 3 3 123.90 129.84 3.34 o
3 3 3 73.79 83.83 15.98 o
2 4 3 7.10 6.83 0.78 o
2 0 4 485.67 479.98 11.54 o
4 0 4 210.05 211.49 2.17 o
3 1 4 314.32 317.89 5.60 o
2 2 4 1.25 1.06 0.23 o
4 2 4 0.73 1.19 0.52 o
3 3 4 91.01 93.95 1.32 o
2 4 4 93.26 96.36 3.09 o
3 1 5 165.63 157.57 3.52 o
4 2 5 98.67 80.13 16.50 o
3 3 5 98.87 102.38 2.78 o
4 0 6 194.51 191.29 5.67 o
4 2 6 1.61 1.11 0.60 o
