Chirality in charge-transfer salts of BEDT-TTF of tris(oxalato)chromate(III)
Martin, Lee; Akutsu, Hiroki; Horton, Peter N.; Hursthouse, Michael B.; CrystEngComm 17 (2015) 2783–; doi:10.1039/C5CE00121H

data_7219556
_publ_section_title
;
 Chirality in charge-transfer salts of BEDT-TTF of
 tris(oxalato)chromate(III)
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2783
_journal_paper_doi               10.1039/C5CE00121H
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety
'C10 H8 S8, C2 O4, 0.33(Cr Na), 0.33(C3 H7 N O)'
_chemical_formula_sum            'C13 H10.33 Cr0.33 N0.33 Na0.33 O4.33 S8'
_chemical_formula_weight         522.04
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-11-19 deposited with the CCDC.
2015-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                95.641(4)
_cell_angle_beta                 97.596(5)
_cell_angle_gamma                90.246(6)
_cell_formula_units_Z            2
_cell_length_a                   5.3536(5)
_cell_length_b                   10.1811(9)
_cell_length_c                   17.2836(15)
_cell_measurement_reflns_used    28886
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     929.12(14)
_computing_cell_refinement
'DIRAX (Duisenberg, Hooft, Schreurs, Kroon, 2000)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'EvalCCD (Duisenberg, Kroon-Batenburg, Schreurs, 2003)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
'Bruker-Nonius Roper CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1156
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4182
_diffrn_reflns_point_group_measured_fraction_full 0.496
_diffrn_reflns_point_group_measured_fraction_max 0.495
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         3.274
_exptl_absorpt_coefficient_mu    1.175
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            'Dark Brown'
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_description       Sheet
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.186
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   -0.4(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.587
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4182
_refine_ls_number_restraints     1443
_refine_ls_restrained_S_all      1.384
_refine_ls_R_factor_all          0.2085
_refine_ls_R_factor_gt           0.1145
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2357
_refine_ls_wR_factor_ref         0.2806
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                2438
_reflns_number_total             4182
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7219555--7219557.cif.'
_cod_database_code               7219556
_shelx_estimated_absorpt_t_min   0.766
_shelx_estimated_absorpt_t_max   0.988
_shelxl_version_number           2013-4
_shelx_res_checksum              75700