#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:13:34 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180495 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/64/7216470.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_7216470
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                   6.183(10)
_cell_length_b                   4.904(5)
_cell_length_c                   7.317(17)
_cell_measurement_reflns_used    493
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.91
_cell_measurement_theta_min      5.31
_cell_volume                     221.9(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         1690000
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.364
_diffrn_measured_fraction_theta_max 0.364
_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  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            469
_diffrn_reflns_theta_full        26.91
_diffrn_reflns_theta_max         26.91
_diffrn_reflns_theta_min         5.31
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.247
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.36
_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    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             104
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.056
_refine_diff_density_min         -0.068
_refine_diff_density_rms         0.018
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.37(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.283
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         94
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.275
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0140
_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)+(0.0055P)²+0.0120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0202
_refine_ls_wR_factor_ref         0.0216
_reflns_number_gt                82
_reflns_number_total             94
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00241e2.cif
_cod_data_source_block           1cm_169GPa
_cod_database_code               7216470
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 0.12893(11) 0.2460(4) 0.0558(5) Uani 1 2 d S
C1 C 0.0000 0.3762(4) 0.4263(4) 0.0365(14) Uani 1 2 d S
H1 H 0.0000 0.5562 0.3748 0.055 Uiso 1 2 calc SR
H2 H 0.1268 0.3524 0.5003 0.055 Uiso 0.50 1 calc PR
H3 H -0.1268 0.3524 0.5003 0.055 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 0.0555(5) 0.0550(3) 0.0570(15) 0.003(2) 0.000 0.000
C1 0.036(2) 0.0357(13) 0.038(6) 0.005(2) 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 1.792(4)
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
6 0 -4 51.61 55.88 2.11 o
5 1 -4 60.65 56.27 2.04 o
7 1 -4 11.81 12.00 1.90 o
4 2 -4 0.37 0.41 0.44 o
6 2 -4 0.10 0.75 1.20 o
5 3 -4 31.41 29.86 1.89 o
4 4 -4 35.88 35.70 3.04 o
3 1 -3 141.06 139.05 3.39 o
5 1 -3 37.65 41.21 4.22 o
2 2 -3 828.60 835.39 4.49 o
4 2 -3 325.38 321.92 2.16 o
6 2 -3 87.14 85.39 2.17 o
3 3 -3 39.04 39.88 1.06 o
5 3 -3 10.76 9.02 1.06 o
2 4 -3 1.34 0.81 0.45 o
4 4 -3 0.55 1.25 0.80 o
3 5 -3 8.29 9.56 1.88 o
2 0 -2 1071.30 1076.21 2.83 o
4 0 -2 346.73 349.26 64.53 o
1 1 -2 1493.84 1479.53 3.74 o
3 1 -2 480.12 495.95 4.87 o
5 1 -2 132.74 131.12 1.10 o
2 2 -2 2.65 2.61 0.38 o
4 2 -2 1.28 1.24 0.32 o
1 3 -2 397.57 416.55 35.31 o
3 3 -2 182.55 178.37 1.41 o
5 3 -2 62.57 58.01 2.42 o
0 4 -2 130.28 135.88 3.41 o
2 4 -2 104.24 107.37 2.05 o
4 4 -2 45.05 65.51 40.83 o
1 5 -2 47.08 53.53 4.04 o
1 1 -1 1811.39 1814.38 11.67 o
3 1 -1 589.79 603.97 7.29 o
0 2 -1 1348.86 1323.04 5.80 o
2 2 -1 783.88 794.35 4.31 o
4 2 -1 253.95 252.06 2.47 o
1 3 -1 306.28 309.88 2.03 o
3 3 -1 157.45 158.53 2.20 o
0 4 -1 1.74 1.26 0.44 o
2 4 -1 1.31 1.09 0.29 o
4 4 -1 0.65 1.55 0.59 o
1 5 -1 70.10 72.15 1.45 o
3 5 -1 40.65 40.29 2.94 o
1 1 0 369.74 369.17 2.70 o
0 2 0 2.01 2.64 0.22 o
2 2 0 0.20 0.22 0.15 o
1 3 0 166.86 169.15 1.04 o
3 3 0 106.80 105.13 1.89 o
0 4 0 453.24 425.84 69.58 o
2 4 0 321.06 321.03 2.42 o
1 5 0 11.17 11.31 4.57 o
3 5 0 5.77 5.06 1.22 o
1 1 1 1832.03 1810.28 9.73 o
3 1 1 594.84 599.50 9.58 o
0 2 1 1322.38 1309.38 9.87 o
2 2 1 770.50 788.77 5.24 o
4 2 1 249.32 247.84 3.04 o
1 3 1 310.80 311.99 2.05 o
3 3 1 159.75 160.46 2.21 o
0 4 1 1.70 2.08 0.44 o
2 4 1 1.31 1.33 0.33 o
4 4 1 0.67 2.96 0.95 o
1 5 1 71.34 70.91 0.70 o
3 5 1 41.34 35.15 2.79 o
2 0 2 1093.39 1090.61 17.92 o
4 0 2 354.27 381.01 38.12 o
3 1 2 474.19 481.99 5.34 o
5 1 2 130.91 128.99 1.08 o
2 2 2 2.58 2.87 0.52 o
4 2 2 1.26 0.85 0.30 o
1 3 2 394.15 417.35 48.70 o
3 3 2 180.42 182.18 2.41 o
5 3 2 61.68 57.32 2.37 o
0 4 2 133.83 131.74 2.34 o
2 4 2 107.09 103.00 2.23 o
4 4 2 46.54 51.79 34.92 o
1 5 2 46.42 50.63 13.30 o
3 1 3 140.62 137.65 3.94 o
5 1 3 37.35 39.52 2.11 o
2 2 3 831.55 828.70 20.99 o
4 2 3 326.09 322.86 2.77 o
6 2 3 87.56 90.32 1.12 o
3 3 3 38.35 38.81 1.38 o
5 3 3 10.48 9.28 0.57 o
2 4 3 1.31 0.67 0.51 o
4 4 3 0.53 0.90 0.59 o
3 5 3 8.25 2.86 1.76 o
6 0 4 50.02 57.14 2.03 o
5 1 4 61.97 60.29 2.25 o
7 1 4 12.19 13.02 1.45 o
4 2 4 0.38 1.41 0.72 o
6 2 4 0.10 0.72 0.90 o
5 3 4 32.11 32.59 2.38 o
4 4 4 34.67 37.86 4.49 o
