Enantiopure and racemic radical-cation salts of B(malate)2(-) anions with BEDT-TTF.
Lopez, Jordan R.; Martin, Lee; Wallis, John D.; Akutsu, Hiroki; Nakazawa, Yasuhiro; Yamada, Jun-Ichi; Kadoya, Tomofumi; Coles, Simon J.; Wilson, Claire; Dalton transactions (Cambridge, England : 2003) 45 (2016) 9285–9293; doi:10.1039/c6dt01038e

data_7039246
_publ_section_title
;
 Enantiopure and racemic radical-cation salts of B(malate)2(-) anions with
 BEDT-TTF.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9285
_journal_page_last               9293
_journal_paper_doi               10.1039/c6dt01038e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         '2(C10 H8 S8), C8 H8 B O10, 2.72(H2 O)'
_chemical_formula_sum            'C28 H29.43 B O12.72 S16'
_chemical_formula_weight         1093.25
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2016-03-14 deposited with the CCDC.
2016-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                76.913(5)
_cell_angle_beta                 84.377(6)
_cell_angle_gamma                70.239(5)
_cell_formula_units_Z            2
_cell_length_a                   8.7239(3)
_cell_length_b                   12.0104(3)
_cell_length_c                   21.7699(6)
_cell_measurement_reflns_used    14953
_cell_measurement_temperature    250
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.09
_cell_volume                     2090.35(13)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL Version 2013/4 (Sheldrick, 2008)'
_diffrn_ambient_temperature      250
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20303
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.461
_diffrn_reflns_theta_min         3.084
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1120.38
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
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_refine_ls_number_reflns         9516
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0641P)^2^+1.5769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1353
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6828
_reflns_number_total             9516
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c6dt01038e1.cif
_cod_data_source_block           M160115A
_cod_depositor_comments
'Adding full bibliography for 7039244--7039246.cif.'
_cod_original_cell_volume        2090.34(14)
_cod_database_code               7039246
_shelxl_version_number           2013-4
_shelx_res_checksum              93569