FDHALO17: Do halogen bonds dictate the packing preferences in solid solutions?
Pramanik, Titas; Srinivas, Pavan Mysore; Tayur, Guru Row N.; Faraday Discuss.  (2017) –; doi:10.1039/C7FD00084G

data_1545786
_publ_section_title
;
 FDHALO17: Do halogen bonds dictate the packing preferences in solid
 solutions?
;
_journal_name_full               'Faraday Discuss.'
_journal_paper_doi               10.1039/C7FD00084G
_journal_year                    2017
_chemical_formula_moiety         'C7 H4 Br Cl O2'
_chemical_formula_sum            'C7 H4 Br Cl O2'
_chemical_formula_weight         235.46
_chemical_name_common            '4-bromo-2chlorobenzoic acid'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-02-27 deposited with the CCDC.
2017-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.676(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2560(2)
_cell_length_b                   9.0227(2)
_cell_length_c                   11.9855(3)
_cell_measurement_reflns_used    8766
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4450
_cell_measurement_theta_min      2.8300
_cell_volume                     759.07(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Eos, Nova'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13288
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         2.861
_exptl_absorpt_coefficient_mu    5.705
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_description       Block
_exptl_crystal_F_000             456
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0198
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0240P)^2^+0.4121P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0516
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1656
_reflns_number_total             1743
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7fd00084g2.cif
_cod_data_source_block           shelx
_cod_database_code               1545786
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              85118