Structure-Property Studies Toward the Stimuli-Responsive Behavior of Benzyl-Phospholium Acenes
Yi Ren; Thomas Baumgartner; Inorganic Chemistry 51 (2012) 2669–2678; doi:10.1021/ic2026335

data_4328449
_publ_contact_author
;
    Thomas Baumgartner
    Department of Chemistry
    University of Calgary
    2500 University Drive N.W.
    Calgary, Alberta, Canada T2N 1N4  
;
_publ_contact_author_email       ' thomas.baumgartner@ucalgary.ca '
_publ_contact_author_phone       ' (403)220-3039 '
_publ_section_title
;
 Structure-Property Studies Toward the Stimuli-Responsive Behavior of
 Benzyl-Phospholium Acenes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2669
_journal_page_last               2678
_journal_paper_doi               10.1021/ic2026335
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C29 H15 F5 P S2, C H Cl3, Br'
_chemical_formula_sum            'C30 H16 Br Cl3 F5 P S2'
_chemical_formula_weight         752.79
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2011-06-23T12:09:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 126.676(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0230(4)
_cell_length_b                   13.9240(5)
_cell_length_c                   20.6650(6)
_cell_measurement_reflns_used    6649
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     3005.38(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.058
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10454
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    1.879
_exptl_absorpt_correction_T_max  0.8343
_exptl_absorpt_correction_T_min  0.7658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV: (Blessing, 1997)'
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.233
_refine_diff_density_min         -1.126
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6828
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0777
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0765P)^2^+21.7688P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.182
_refine_ls_wR_factor_ref         0.2144
_reflns_number_gt                5063
_reflns_number_total             6828
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2026335_si_002_1.cif
_cod_data_source_block           3c
_cod_original_cell_volume        3005.37(17)
_cod_database_code               4328449