#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:13:34 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180495 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/64/7216477.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_7216477
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 Br'
_chemical_formula_sum            'C H3 Br'
_chemical_formula_weight         94.94
_chemical_melting_point          179.5
_chemical_name_common            'methyl bromide'
_chemical_name_systematic
; 
bromomethane 
;
_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                   6.236(5)
_cell_length_b                   5.017(6)
_cell_length_c                   7.394(19)
_cell_measurement_reflns_used    489
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      5.22
_cell_volume                     231.3(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         2850000
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.293
_diffrn_measured_fraction_theta_max 0.293
_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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0144
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       2
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            468
_diffrn_reflns_theta_full        27.03
_diffrn_reflns_theta_max         27.03
_diffrn_reflns_theta_min         5.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.315
_exptl_absorpt_correction_T_max  0.06
_exptl_absorpt_correction_T_min  0.02
_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    2.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             176
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.100
_refine_diff_density_min         -0.133
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.40(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         73
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0171
_refine_ls_R_factor_gt           0.0145
_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)+(0.0156P)²+0.2612P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0316
_refine_ls_wR_factor_ref         0.0325
_reflns_number_gt                65
_reflns_number_total             73
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00241e2.cif
_cod_data_source_block           3bm_285GPa
_cod_database_code               7216477
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
Br1 Br 0.0000 0.1166(3) 0.239(3) 0.043(3) Uani 1 2 d S
C1 C 0.0000 0.4010(14) 0.433(3) 0.04(8) Uani 1 2 d S
H1 H 0.0000 0.5739 0.3775 0.066 Uiso 1 2 calc SR
H2 H 0.1257 0.3820 0.5070 0.066 Uiso 0.50 1 calc PR
H3 H -0.1257 0.3820 0.5070 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
Br1 0.0465(5) 0.0470(8) 0.037(10) 0.003(9) 0.000 0.000
C1 0.038(5) 0.02(2) 0.1(3) -0.008(15) 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'
Br Br -0.2901 2.4595 '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
Br1 C1 H1 109.5
Br1 C1 H2 109.5
H1 C1 H2 109.5
Br1 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
Br1 C1 2.02(3)
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
2 2 -2 30.79 32.27 2.29 o
4 2 -2 13.90 13.98 4.52 o
1 3 -2 1398.38 1407.03 25.35 o
3 3 -2 763.65 747.62 12.18 o
5 3 -2 272.28 219.07 21.62 o
0 4 -2 1412.27 1443.05 24.03 o
2 4 -2 1108.79 1173.88 26.16 o
4 4 -2 510.77 492.44 10.58 o
1 5 -2 674.69 714.83 21.08 o
3 5 -2 407.97 384.64 9.97 o
0 6 -2 8.97 9.92 18.68 o
2 6 -2 6.82 5.26 7.22 o
1 1 -1 5939.26 5843.21 77.59 o
3 1 -1 2735.97 2832.66 22.74 o
5 1 -1 852.16 859.60 13.95 o
7 1 -1 181.69 177.82 14.53 o
0 2 -1 8340.17 8218.50 37.51 o
2 2 -1 5715.42 5537.45 24.51 o
4 2 -1 2322.03 2331.52 33.40 o
6 2 -1 628.75 609.59 75.09 o
1 3 -1 2876.35 2931.82 19.18 o
3 3 -1 1630.57 1703.79 18.24 o
5 3 -1 569.01 594.17 17.11 o
0 4 -1 90.37 89.22 8.48 o
2 4 -1 68.27 57.55 8.87 o
4 4 -1 31.48 21.50 4.13 o
6 4 -1 9.46 7.64 11.66 o
1 5 -1 183.99 176.47 3.40 o
3 5 -1 110.88 124.58 7.96 o
2 0 0 15547.58 15222.95 49.56 o
4 0 0 4807.99 4883.20 57.84 o
6 0 0 1256.86 1286.13 82.50 o
1 1 0 4440.09 4426.88 26.97 o
3 1 0 2576.58 2569.59 20.89 o
5 1 0 823.63 855.99 11.73 o
7 1 0 166.08 147.71 8.66 o
0 2 0 247.48 259.58 4.54 o
2 2 0 150.61 145.28 5.76 o
4 2 0 52.91 43.51 2.65 o
6 2 0 14.31 8.29 5.07 o
1 3 0 1269.63 1260.43 5.34 o
3 3 0 760.77 763.46 3.86 o
5 3 0 258.30 252.66 11.39 o
1 1 1 6198.60 6164.28 55.98 o
3 1 1 2805.53 2861.82 29.13 o
5 1 1 881.17 877.30 14.24 o
7 1 1 191.97 180.62 18.83 o
0 2 1 7895.30 8051.78 38.68 o
2 2 1 5483.90 5528.48 28.57 o
4 2 1 2236.00 2267.96 32.65 o
6 2 1 591.91 573.43 100.64 o
1 3 1 3033.98 2919.78 27.32 o
3 3 1 1708.60 1686.17 21.83 o
5 3 1 604.90 587.22 17.55 o
7 3 1 140.16 174.42 20.58 o
0 4 1 76.31 84.38 8.67 o
2 4 1 57.27 69.45 6.49 o
4 4 1 25.48 23.51 4.92 o
6 4 1 7.07 10.12 15.30 o
1 5 1 184.57 186.13 14.74 o
3 5 1 110.51 112.02 18.72 o
2 2 2 37.38 33.40 8.55 o
4 2 2 16.61 9.39 5.10 o
1 3 2 1385.12 1392.76 44.72 o
3 3 2 753.72 752.75 16.67 o
5 3 2 267.98 299.27 19.76 o
0 4 2 1461.30 1445.87 24.94 o
2 4 2 1149.87 1138.08 21.76 o
4 4 2 533.42 490.59 19.00 o
1 5 2 644.93 681.22 22.21 o
3 5 2 387.52 379.94 18.35 o
0 6 2 13.47 28.91 24.06 o
2 6 2 10.57 4.62 7.92 o
