The many roles of mellitic acid during barium sulfate crystallization.
Boon, Matthew P.; Freeman, Sandra; Ogden, Mark I.; Oliveira, Allan; Richmond, William R.; Skelton, Brian W.; Jones, Franca; Faraday discussions 179 (2015) 343–357; doi:10.1039/c4fd00211c

data_1518310
_publ_section_title
;
 The many roles of mellitic acid during barium sulfate crystallization.
;
_journal_name_full               'Faraday discussions'
_journal_page_first              343
_journal_page_last               357
_journal_paper_doi               10.1039/c4fd00211c
_journal_volume                  179
_journal_year                    2015
_chemical_formula_moiety         'C12 H20 Ba3 O22, 4(H2 O)'
_chemical_formula_sum            'C12 H28 Ba3 O26'
_chemical_formula_weight         1000.36
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   notdet
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-07-17T09:23:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 98.984(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.4109(2)
_cell_length_b                   16.2568(4)
_cell_length_c                   27.9028(6)
_cell_measurement_reflns_used    16638
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      37.536
_cell_measurement_theta_min      3.2822
_cell_volume                     6008.7(2)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
        (compiled Jan 10 2008,16:37:18)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
        (compiled Jan 10 2008,16:37:18)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
        (compiled Jan 10 2008,16:37:18)
;
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type
;
 Oxford Diffraction Gemini diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0107123487
_diffrn_orient_matrix_UB_12      -0.0047617671
_diffrn_orient_matrix_UB_13      -0.0255211438
_diffrn_orient_matrix_UB_21      -0.0044891324
_diffrn_orient_matrix_UB_22      0.0432197211
_diffrn_orient_matrix_UB_23      -0.0027002601
_diffrn_orient_matrix_UB_31      0.0521509793
_diffrn_orient_matrix_UB_32      0.0027152941
_diffrn_orient_matrix_UB_33      -0.0013658681
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_av_unetI/netI     0.1019
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            59752
_diffrn_reflns_theta_full        37
_diffrn_reflns_theta_max         37.74
_diffrn_reflns_theta_min         3.3
_exptl_absorpt_coefficient_mu    3.988
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.94591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
        (compiled Jan 10 2008,16:37:18)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3808
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.03
_refine_diff_density_max         4.206
_refine_diff_density_min         -1.427
_refine_diff_density_rms         0.318
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         15427
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0839P)^2^+9.3614P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1561
_refine_ls_wR_factor_ref         0.1681
_reflns_number_gt                9865
_reflns_number_total             15427
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c4fd00211c2.cif
_cod_data_source_block           mofj1
_cod_depositor_comments          'Adding full bibliography for 1518310.cif.'
_cod_database_code               1518310