#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:13:34 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180495 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/64/7216471.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_7216471
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                   6.018(5)
_cell_length_b                   4.832(11)
_cell_length_c                   7.035(11)
_cell_measurement_reflns_used    454
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.66
_cell_measurement_theta_min      6.14
_cell_volume                     204.6(6)
_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         2910000
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.396
_diffrn_measured_fraction_theta_max 0.396
_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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0114
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            416
_diffrn_reflns_theta_full        27.66
_diffrn_reflns_theta_max         27.66
_diffrn_reflns_theta_min         6.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.352
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_correction_T_min  0.38
_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    1.639
_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         0.071
_refine_diff_density_min         -0.077
_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   0.2(2)
_refine_ls_extinction_coef       0.100(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         103
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0136
_refine_ls_R_factor_gt           0.0128
_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)+(0.0068P)²+0.0636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0220
_refine_ls_wR_factor_ref         0.0221
_reflns_number_gt                98
_reflns_number_total             103
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00241e2.cif
_cod_data_source_block           2cm_291GPa
_cod_database_code               7216471
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 0.1228(2) 0.2523(3) 0.0376(3) Uani 1 2 d S
C1 C 0.0000 0.3906(11) 0.4199(3) 0.0440(17) Uani 1 2 d S
H1 H 0.0000 0.5657 0.3555 0.066 Uiso 1 2 calc SR
H2 H 0.1302 0.3765 0.4981 0.066 Uiso 0.50 1 calc PR
H3 H -0.1302 0.3765 0.4981 0.066 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 0.0377(3) 0.0374(11) 0.0377(5) 0.0013(6) 0.000 0.000
C1 0.0426(17) 0.048(6) 0.041(3) -0.008(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 1.750(5)
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
1 3 -8 29.92 25.53 1.55 o
2 2 -7 102.80 94.81 4.69 o
4 2 -7 54.59 52.04 1.69 o
1 3 -7 64.92 57.02 18.77 o
3 1 -6 58.75 61.75 1.84 o
5 1 -6 25.63 26.03 2.51 o
0 2 -6 1.49 1.56 0.71 o
2 2 -6 1.19 1.23 0.50 o
4 2 -6 0.61 0.41 0.86 o
1 3 -6 53.14 53.91 1.36 o
3 3 -6 33.63 34.65 1.53 o
1 1 -5 315.84 322.04 2.90 o
3 1 -5 189.76 193.32 1.77 o
5 1 -5 77.05 76.01 2.00 o
0 2 -5 305.51 302.11 3.54 o
2 2 -5 247.69 252.20 6.99 o
1 3 -5 170.71 165.07 0.89 o
3 3 -5 109.09 114.14 2.15 o
5 3 -5 45.94 49.26 3.56 o
4 0 -4 254.49 255.28 5.00 o
6 0 -4 91.79 90.32 2.30 o
1 1 -4 537.23 548.85 9.23 o
3 1 -4 322.79 305.52 7.97 o
5 1 -4 119.76 115.70 1.75 o
0 2 -4 1.08 1.40 0.64 o
2 2 -4 0.78 0.73 0.22 o
4 2 -4 0.35 0.44 0.38 o
3 3 -4 113.64 111.92 1.13 o
5 3 -4 47.13 48.72 1.90 o
1 1 -3 362.84 358.22 3.80 o
3 1 -3 197.19 197.56 2.20 o
0 2 -3 1391.43 1411.06 10.05 o
2 2 -3 984.01 986.81 2.84 o
4 2 -3 440.72 441.76 5.38 o
2 0 -2 1348.26 1356.08 2.72 o
4 0 -2 508.32 502.58 5.27 o
6 0 -2 143.18 147.98 6.42 o
1 1 -2 1549.55 1552.22 6.58 o
3 1 -2 546.11 548.92 4.07 o
5 1 -2 189.28 186.36 2.31 o
7 1 -2 52.33 55.87 2.12 o
2 2 -2 3.05 3.31 0.67 o
4 2 -2 0.77 0.65 0.32 o
6 2 -2 0.17 1.16 0.84 o
1 1 -1 1701.74 1719.02 4.18 o
3 1 -1 613.47 594.19 6.82 o
5 1 -1 194.93 203.37 16.54 o
7 1 -1 52.12 55.53 1.86 o
4 2 -1 368.67 366.85 2.76 o
6 2 -1 120.11 113.73 1.71 o
2 0 0 4285.18 4273.77 2.65 o
4 0 0 1030.74 1030.04 2.66 o
3 1 0 303.19 298.84 4.18 o
5 1 0 105.53 108.62 2.34 o
6 2 0 0.71 1.09 0.75 o
1 1 1 1718.86 1711.59 3.18 o
3 1 1 617.74 598.12 5.12 o
5 1 1 196.77 205.55 6.59 o
7 1 1 52.76 58.04 1.22 o
4 2 1 364.09 368.31 2.45 o
6 2 1 118.11 118.50 1.49 o
2 0 2 1372.29 1357.59 4.33 o
4 0 2 516.73 528.72 16.08 o
6 0 2 145.80 150.74 1.36 o
1 1 2 1533.21 1545.50 5.75 o
3 1 2 538.83 543.45 4.21 o
5 1 2 186.83 187.09 1.20 o
7 1 2 51.63 51.46 2.02 o
2 2 2 3.14 2.94 0.77 o
4 2 2 0.80 0.85 0.26 o
6 2 2 0.18 0.35 0.86 o
1 1 3 360.02 349.83 4.37 o
3 1 3 197.46 204.71 3.16 o
0 2 3 1396.30 1368.28 9.19 o
2 2 3 984.87 1000.46 3.07 o
4 2 3 440.49 442.86 2.81 o
4 0 4 250.03 234.07 6.95 o
6 0 4 90.13 86.63 2.14 o
1 1 4 542.90 546.79 4.97 o
3 1 4 326.05 308.91 9.86 o
5 1 4 121.17 113.70 1.75 o
0 2 4 1.03 1.56 0.76 o
2 2 4 0.74 0.38 0.19 o
4 2 4 0.33 1.31 0.55 o
3 3 4 114.74 111.76 2.70 o
5 3 4 47.63 50.68 3.02 o
1 1 5 313.36 323.23 2.93 o
3 1 5 187.72 195.03 1.50 o
5 1 5 76.21 72.95 1.39 o
0 2 5 309.87 330.86 11.11 o
2 2 5 251.90 245.86 9.43 o
1 3 5 168.66 166.17 1.08 o
3 3 5 107.57 110.54 2.14 o
5 3 5 45.26 46.98 4.02 o
3 1 6 58.82 64.01 2.23 o
5 1 6 25.65 24.69 2.21 o
0 2 6 1.48 1.96 0.55 o
2 2 6 1.19 1.43 0.45 o
1 3 6 52.85 54.64 0.44 o
3 3 6 33.45 35.03 1.55 o
2 2 7 100.91 99.55 4.40 o
4 2 7 53.50 48.73 2.11 o
1 3 7 65.83 55.26 16.63 o
