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_1545790
_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_systematic
'4-bromo-2-chlobenzoic acid/ 2-bromo-4-chlorobenzoic 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-2016/6
_audit_update_record
;
2017-04-18 deposited with the CCDC.
2017-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.036(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2399(3)
_cell_length_b                   9.0087(2)
_cell_length_c                   12.0539(4)
_cell_measurement_reflns_used    3289
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.6800
_cell_measurement_theta_min      2.8680
_cell_volume                     759.26(5)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_device_type  'Xcalibur, Eos, Nova'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5835
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.408
_diffrn_reflns_theta_min         2.859
_exptl_absorpt_coefficient_mu    5.703
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_description       Block
_exptl_crystal_F_000             456
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol'
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         2007
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0282P)^2^+0.3256P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0667
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1791
_reflns_number_total             2007
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7fd00084g2.cif
_cod_data_source_block           shelx
_cod_database_code               1545790
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              92892