Anion substitution in hydrogen-bonded organic conductors: the chemical pressure effect on hydrogen-bond-mediated phase transition
Yoshida, Junya; Ueda, Akira; Kumai, Reiji; Murakami, Youichi; Mori, Hatsumi; CrystEngComm 19 (2017) 367–; doi:10.1039/C6CE01763K

data_7227219
_publ_section_title
;
 Anion substitution in hydrogen-bonded organic conductors: the chemical
 pressure effect on hydrogen-bond-mediated phase transition
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              367
_journal_paper_doi               10.1039/C6CE01763K
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C24 H15 Cl O12 S8'
_chemical_formula_sum            'C24 H15 Cl O12 S8'
_chemical_formula_weight         787.31
_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
;
2016-08-02 deposited with the CCDC.
2016-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                66.382(2)
_cell_angle_beta                 85.050(3)
_cell_angle_gamma                78.872(3)
_cell_formula_units_Z            1
_cell_length_a                   7.2808(4)
_cell_length_b                   9.8586(8)
_cell_length_c                   10.8660(8)
_cell_measurement_reflns_used    4045
_cell_measurement_temperature    298
_cell_measurement_theta_max      41.90
_cell_measurement_theta_min      2.88
_cell_volume                     701.14(9)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.619
_diffrn_measured_fraction_theta_max 0.619
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.00000
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3013
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        41.810
_diffrn_reflns_theta_max         41.810
_diffrn_reflns_theta_min         2.879
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plete
_exptl_crystal_F_000             400.00
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_size_max          0.400
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         2159
_refine_ls_number_restraints     0
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_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0950P)^2^+0.2344P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1375
_reflns_number_gt                1916
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c6ce01763k2.cif
_cod_data_source_block           ClO4_298
_cod_depositor_comments
'Adding full bibliography for 7227217--7227221.cif.'
_cod_original_cell_volume        701.15(9)
_cod_database_code               7227219