#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:13:34 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180495 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/64/7216474.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_7216474
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           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   4.331(3)
_cell_length_b                   6.358(5)
_cell_length_c                   9.142(6)
_cell_measurement_reflns_used    976
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.28
_cell_measurement_theta_min      3.90
_cell_volume                     251.7(3)
_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         1500000
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.243
_diffrn_measured_fraction_theta_max 0.243
_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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            868
_diffrn_reflns_theta_full        27.28
_diffrn_reflns_theta_max         27.28
_diffrn_reflns_theta_min         3.90
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.910
_exptl_absorpt_correction_T_max  0.04
_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    2.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             176
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.132
_refine_diff_density_min         -0.149
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       0.249(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         75
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0200
_refine_ls_R_factor_gt           0.0139
_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)+(0.0122P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0234
_refine_ls_wR_factor_ref         0.0243
_reflns_number_gt                70
_reflns_number_total             75
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00241e2.cif
_cod_data_source_block           5bm_150GPa
_cod_original_cell_volume        251.8(3)
_cod_database_code               7216474
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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
_atom_site_refinement_flags
Br1 Br 0.15377(14) 0.2500 0.09642(12) 0.0522(6) Uani 1 2 d S
C1 C 0.3449(14) 0.2500 -0.0904(10) 0.054(4) Uani 1 2 d S
H11 H 0.3689 0.1078 -0.1237 0.064 Uiso 0.50 1 calc PR
H12 H 0.5439 0.3158 -0.0836 0.064 Uiso 0.50 1 calc PR
H13 H 0.2185 0.3265 -0.1583 0.064 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 0.0561(6) 0.0535(11) 0.047(2) 0.000 0.0004(5) 0.000
C1 0.052(3) 0.032(9) 0.08(2) 0.000 -0.003(5) 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 H11 109.5
Br1 C1 H12 109.5
H11 C1 H12 109.5
Br1 C1 H13 109.5
H11 C1 H13 109.5
H12 C1 H13 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Br1 C1 1.898(9)
C1 H11 0.9600
C1 H12 0.9600
C1 H13 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 0 0 1108.41 1087.13 19.43 o
4 0 0 596.17 612.02 23.02 o
2 1 0 4287.81 4320.94 11.66 o
4 1 0 289.43 287.90 10.79 o
1 0 1 1796.26 1852.37 34.40 o
2 0 1 2329.16 2336.93 12.98 o
3 0 1 1365.60 1361.55 18.79 o
4 0 1 146.52 144.50 8.70 o
5 0 1 1.51 13.09 15.72 o
0 1 1 3034.05 3015.36 44.97 o
1 1 1 7387.66 7217.46 18.14 o
2 1 1 181.88 180.95 3.18 o
3 1 1 107.82 100.69 3.74 o
4 1 1 120.90 128.41 6.50 o
5 1 1 168.11 164.89 14.73 o
1 2 1 1339.15 1368.49 15.42 o
2 2 1 1574.97 1545.71 8.69 o
3 2 1 1018.97 1007.74 11.69 o
4 2 1 111.86 111.41 8.49 o
2 3 1 102.83 100.98 8.80 o
1 1 2 3911.25 4017.59 40.63 o
2 1 2 441.86 433.34 6.47 o
3 1 2 2182.90 2179.08 32.57 o
4 1 2 28.46 22.90 5.96 o
0 2 2 1556.00 1605.01 13.32 o
1 2 2 3377.09 3363.59 30.69 o
2 2 2 75.12 71.25 3.28 o
3 2 2 80.59 75.17 4.81 o
4 2 2 51.67 43.84 6.23 o
5 2 2 105.78 103.72 14.04 o
1 3 2 1639.16 1640.17 8.43 o
2 3 2 234.97 231.86 6.33 o
3 3 2 1230.00 1256.65 17.42 o
4 3 2 16.43 18.55 5.96 o
1 4 2 1331.21 1296.24 28.25 o
1 2 3 105.38 103.48 2.59 o
2 2 3 3442.47 3467.18 38.32 o
3 2 3 80.11 79.01 6.53 o
4 2 3 257.50 257.39 10.93 o
0 3 3 3562.93 3527.74 15.61 o
1 3 3 173.47 180.12 4.04 o
2 3 3 226.51 235.72 6.04 o
3 3 3 3.56 9.22 3.73 o
4 3 3 157.12 160.58 10.36 o
5 3 3 6.24 27.66 15.17 o
1 4 3 40.82 42.00 4.21 o
2 4 3 1430.74 1469.10 16.28 o
3 4 3 33.62 26.65 5.49 o
4 4 3 117.15 100.26 17.76 o
1 3 4 547.80 552.05 9.75 o
2 3 4 814.00 818.29 11.30 o
3 3 4 431.00 437.23 11.54 o
4 3 4 62.74 51.27 9.28 o
0 4 4 1424.47 1396.53 17.04 o
1 4 4 420.42 420.22 14.57 o
2 4 4 96.06 92.81 6.45 o
3 4 4 11.69 20.51 5.33 o
4 4 4 69.72 76.01 10.04 o
1 5 4 170.93 166.75 6.89 o
2 5 4 250.96 265.71 11.15 o
3 5 4 151.26 166.24 14.57 o
1 4 5 375.81 370.11 9.08 o
2 4 5 15.59 11.50 5.33 o
3 4 5 312.95 332.50 14.38 o
0 5 5 5.48 19.25 10.49 o
1 5 5 600.49 579.58 12.36 o
2 5 5 0.17 3.40 5.25 o
3 5 5 15.28 16.58 5.96 o
1 6 5 89.67 101.82 16.44 o
2 6 5 4.18 11.83 23.33 o
1 5 6 42.63 46.03 9.68 o
2 5 6 185.63 182.96 19.27 o
0 6 6 287.00 280.48 25.03 o
1 6 6 34.60 32.66 9.33 o
2 6 6 20.42 23.24 8.82 o
