Studying weak interactions in crystals at high pressures: when hardware matters
Zakharov, Boris A.; Gal, Zoltan; Cruickshank, Dyanne; Boldyreva, Elena V.; Acta Crystallographica Section E 74 (2018) 613–619; doi:10.1107/S205698901800470X

data_2242443
_publ_section_title
;
 Studying weak interactions in crystals at high pressures: when hardware
 matters
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              613
_journal_page_last               619
_journal_paper_doi               10.1107/S205698901800470X
_journal_volume                  74
_journal_year                    2018
_chemical_formula_moiety         'C6 H2 Br4'
_chemical_formula_sum            'C6 H2 Br4'
_chemical_formula_weight         393.72
_chemical_name_common            1,2,4,5-tetrabromobenzene
_chemical_name_systematic        1,2,4,5-tetrabromobenzene
_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-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 100.557(15)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.9431(5)
_cell_length_b                   10.7566(18)
_cell_length_c                   9.964(2)
_cell_measurement_reflns_used    514
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.4150
_cell_measurement_theta_min      2.8040
_cell_volume                     415.46(12)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2016)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2016)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2016)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL-2018/1 (Sheldrick, 2015) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL-2018/1 (Sheldrick, 2015)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.626
_diffrn_measured_fraction_theta_max 0.541
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini R Ultra'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1047
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2177
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.102
_diffrn_reflns_theta_min         2.812
_exptl_absorpt_coefficient_mu    19.289
_exptl_absorpt_correction_T_max  0.434
_exptl_absorpt_correction_T_min  0.361
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2016) and (<i>ABSORB</i>; Angel <i>et al.</i>,
2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.147
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.645
_refine_diff_density_min         -2.894
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.1808
_refine_ls_R_factor_gt           0.1012
_refine_ls_shift/su_max          0.089
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2597
_refine_ls_wR_factor_ref         0.3465
_reflns_number_gt                323
_reflns_number_total             550
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5433sup1.cif
_cod_data_source_block           Mo-Absorb7-raw_d
_cod_original_cell_volume        415.47(13)
_cod_database_code               2242443
_cod_database_fobs_code          2242443
_shelx_hkl_checksum              72168
_shelx_res_checksum              89365