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_7116083
_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                78.1857(8)
_cell_angle_beta                 82.3285(10)
_cell_angle_gamma                89.7204(11)
_cell_formula_units_Z            2
_cell_length_a                   7.1083(2)
_cell_length_b                   10.9390(4)
_cell_length_c                   18.0093(7)
_cell_measurement_reflns_used    6777
_cell_measurement_temperature    150
_cell_measurement_theta_max      37.04
_cell_measurement_theta_min      2.67
_cell_volume                     1358.06(8)
_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      150
_diffrn_measured_fraction_theta_full 0.662
_diffrn_measured_fraction_theta_max 0.662
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.00000
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4951
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        37.040
_diffrn_reflns_theta_max         37.040
_diffrn_reflns_theta_min         2.677
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brack
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plete
_exptl_crystal_F_000             784.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     473
_refine_ls_number_reflns         3304
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0753P)^2^+0.2201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                2893
_reflns_number_total             3304
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c4cc07810a2.cif
_cod_data_source_block           proc5
_cod_database_code               7116083