The crystal structure of 2-bromoisophthalic acid, C8H5BrO4
Li, Shu-Jing; Li, Ke; Li, Yi-Wen; Zeitschrift für Kristallographie - New Crystal Structures 235 (2019) 41–42; doi:10.1515/ncrs-2019-0457

data_8105009
_publ_section_title
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 The crystal structure of 2-bromoisophthalic acid, C8H5BrO4
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_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              41
_journal_page_last               42
_journal_paper_doi               10.1515/ncrs-2019-0457
_journal_volume                  235
_journal_year                    2019
_chemical_formula_moiety         'C8 H5 Br O4'
_chemical_formula_sum            'C8 H5 Br O4'
_chemical_formula_weight         245.03
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     dual
_cell_angle_alpha                81.004(3)
_cell_angle_beta                 78.897(3)
_cell_angle_gamma                72.829(3)
_cell_formula_units_Z            2
_cell_length_a                   4.8161(3)
_cell_length_b                   7.3727(5)
_cell_length_c                   12.1230(7)
_cell_measurement_reflns_used    5132
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.409
_cell_measurement_theta_min      2.909
_cell_volume                     401.30(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015) [1]'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015) [1]'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009) [4]'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009) [4]'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015) [3]'
_computing_structure_solution    'ShelXT (Sheldrick, 2015) [2]'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.9976
_diffrn_measured_fraction_theta_max 0.9976
_diffrn_measurement_device       'Bruker APEX-II diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8569
_diffrn_reflns_theta_full        26.4488
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    5.096
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0770 before and 0.0487 after correction.
The Ratio of minimum to maximum transmission is 0.7434.
The \l/2 correction factor is Not present.
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.0277
_exptl_crystal_description       block
_exptl_crystal_F_000             239.6058
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.4098
_refine_diff_density_min         -0.3863
_refine_diff_density_rms         0.0964
_refine_ls_d_res_high            0.7979
_refine_ls_d_res_low             7.0043
_refine_ls_goodness_of_fit_ref   1.0379
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    10
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0379
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0201
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0216P)^2^+0.2977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0459
_refine_ls_wR_factor_ref         0.0479
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              6
_reflns_limit_h_min              -5
_reflns_limit_k_max              9
_reflns_limit_k_min              -8
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                1490
_reflns_number_total             1646
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            suppl_ncrs-2019-0457_suppl.cif
_cod_data_source_block           1
_cod_database_code               8105009
_olex2_refinement_description
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1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6)
2.b Idealised tetrahedral OH refined as rotating group:
 O1(H1), O4(H4a)
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