Pressure-controlled aggregation in carboxylic acids. A case study on the polymorphism of bromochlorofluoroacetic acid
Gajda, Roman; Katrusiak, Andrzej; Crassous, Jeanne; CrystEngComm 11 (2009) 2668–; doi:10.1039/b910409g

data_7201405
_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 \k geometry'
_diffrn_measurement_method       '\w 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, Pozna\'n.

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/[\s^2^(Fo^2^)+(0.0616P)^2^+3.4947P] where P=(Fo^2^+2Fc^2^)/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