Solid-solid phase interconversion in an organic conductor crystal: hydrogen-bond-mediated dynamic changes in pi-stacked molecular arrangement and physical properties
Junya Yoshida; Akira Ueda; Akiko Nakao; Reiji Kumai; Hironori Nakao; Youichi Murakami; Hatsumi Mori; Chem.Commun. 50 (2014) 15557–; doi:10.1039/C4cc07810A

data_7116085
_publ_section_title
;
 Solid-solid phase interconversion in an organic conductor crystal:
 hydrogen-bond-mediated dynamic changes in pi-stacked molecular
 arrangement and physical properties
;
_journal_name_full               Chem.Commun.
_journal_page_first              15557
_journal_paper_doi               10.1039/C4cc07810A
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C24 H15 B F4 O8 S8'
_chemical_formula_sum            'C24 H15 B F4 O8 S8'
_chemical_formula_weight         774.66
_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
_cell_angle_alpha                66.6688(13)
_cell_angle_beta                 85.6578(18)
_cell_angle_gamma                79.0863(19)
_cell_formula_units_Z            1
_cell_length_a                   7.2453(4)
_cell_length_b                   9.7714(5)
_cell_length_c                   10.8976(6)
_cell_measurement_reflns_used    4412
_cell_measurement_temperature    270
_cell_measurement_theta_max      45.69
_cell_measurement_theta_min      2.87
_cell_volume                     695.62(7)
_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      270
_diffrn_measured_fraction_theta_full 0.578
_diffrn_measured_fraction_theta_max 0.578
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.00000
_diffrn_reflns_av_R_equivalents  0.0144
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3317
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        45.570
_diffrn_reflns_theta_max         45.570
_diffrn_reflns_theta_min         2.864
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brack
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plete
_exptl_crystal_F_000             392.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     232
_refine_ls_number_reflns         2452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0875P)^2^+0.2596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1348
_reflns_number_gt                2102
_reflns_number_total             2452
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c4cc07810a2.cif
_cod_data_source_block           proc3
_cod_original_cell_volume        695.62(6)
_cod_database_code               7116085