#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:36:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180345 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/14/7201405.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_7201405
loop_
_publ_author_name
'Gajda, Roman'
'Katrusiak, Andrzej'
'Crassous, Jeanne'
_publ_section_title
;
 Pressure-controlled aggregation in carboxylic acids. A case study on
 the polymorphism of bromochlorofluoroacetic acid
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              2668
_journal_paper_doi               10.1039/b910409g
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C2 H Br Cl F O2'
_chemical_formula_sum            'C2 H Br Cl F O2'
_chemical_formula_weight         191.39
_chemical_name_common            'bromochlorofluorocarboxylic acid'
_chemical_name_systematic
;
bromochlorofluorocarboxylic acid
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 95.74(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.730(3)
_cell_length_b                   7.685(3)
_cell_length_c                   7.997(2)
_cell_measurement_reflns_used    1979
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      3.69
_cell_volume                     472.7(3)
_computing_cell_refinement       'CrysAlis (Oxford Diffraction, 2004)'
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlis (Oxford Diffraction, 2004)'
_computing_molecular_graphics    'X-seed 2.0'
_computing_publication_material  'X-seed 2.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_pressure         1370000
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.335
_diffrn_measured_fraction_theta_max 0.335
_diffrn_measurement_device_type  'Kuma KM4CCD κ geometry'
_diffrn_measurement_method       '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  0.0609
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1961
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         3.69
_exptl_absorpt_coefficient_mu    9.154
_exptl_absorpt_correction_T_max  0.486
_exptl_absorpt_correction_T_min  0.333
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
Katrusiak, A. (2003). REDSHADE - Program for correcting
reflections intensities for DAC absorption, gasket shadowing
and sample crystal absorption. Adam Mickiewicz University, Poznań.

Katrusiak, A. (2004). Z. Kristallogr. 219, 461-467
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       disc
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0443
_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)+(0.0616P)²+3.4947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                259
_reflns_number_total             277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910409g.txt
_cod_data_source_block           bromochlorofluorocarboxylic_acid_4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7201405
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.4833(3) 0.1425(3) -0.1935(2) 0.0363(9) Uani 0.458(8) 1 d P . .
Br2 Br 0.2454(2) -0.0206(2) -0.4835(2) 0.0363(8) Uani 0.542(8) 1 d P . .
Cl1 Cl 0.4833(3) 0.1425(3) -0.1935(2) 0.0363(9) Uani 0.542(8) 1 d P . .
Cl2 Cl 0.2454(2) -0.0206(2) -0.4835(2) 0.0363(8) Uani 0.458(8) 1 d P . .
F1 F 0.2084(10) 0.2856(11) -0.3491(8) 0.038(2) Uani 1 1 d . . .
C1 C 0.1358(17) 0.0576(17) -0.1724(15) 0.021(3) Uiso 1 1 d . . .
C2 C 0.2597(16) 0.1220(17) -0.2957(14) 0.027(3) Uiso 1 1 d . . .
O1 O 0.1906(12) -0.0754(13) -0.0893(10) 0.034(3) Uani 1 1 d . . .
O2 O 0.0002(12) 0.1393(12) -0.1635(10) 0.034(2) Uani 1 1 d . . .
H1 H 0.1263 -0.0957 -0.0161 0.050 Uiso 1 1 calc R . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 128.5(9) . . ?
O2 C1 C2 117.8(10) . . ?
O1 C1 C2 113.7(10) . . ?
F1 C2 C1 108.5(9) . . ?
F1 C2 Br1 106.8(8) . . ?
C1 C2 Br1 111.3(9) . . ?
F1 C2 Cl1 106.8(8) . . ?
C1 C2 Cl1 111.3(9) . . ?
Br1 C2 Cl1 0.00(19) . . ?
F1 C2 Br2 107.3(8) . . ?
C1 C2 Br2 110.0(10) . . ?
Br1 C2 Br2 112.7(6) . . ?
Cl1 C2 Br2 112.7(6) . . ?
F1 C2 Cl2 107.3(8) . . ?
C1 C2 Cl2 110.0(10) . . ?
Br1 C2 Cl2 112.7(6) . . ?
Cl1 C2 Cl2 112.7(6) . . ?
Br2 C2 Cl2 0.00(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C2 1.844(14) . ?
Br2 C2 1.854(13) . ?
Cl1 C2 1.844(14) . ?
Cl2 C2 1.854(13) . ?
F1 C2 1.374(14) . ?
C1 O2 1.230(14) . ?
C1 O1 1.269(14) . ?
C1 C2 1.524(15) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 F1 12.7(18) . . . . ?
O1 C1 C2 F1 -166.3(13) . . . . ?
O2 C1 C2 Br1 129.8(13) . . . . ?
O1 C1 C2 Br1 -49.1(17) . . . . ?
O2 C1 C2 Cl1 129.8(13) . . . . ?
O1 C1 C2 Cl1 -49.1(17) . . . . ?
O2 C1 C2 Br2 -104.5(14) . . . . ?
O1 C1 C2 Br2 76.6(15) . . . . ?
O2 C1 C2 Cl2 -104.5(14) . . . . ?
O1 C1 C2 Cl2 76.6(15) . . . . ?
