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_4328451
_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         'C32 H26 O3 P S2, 4(C H Cl3), Br'
_chemical_formula_sum            'C36 H30 Br Cl12 O3 P S2'
_chemical_formula_weight         1111.01
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_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             2011-06-23T15:18:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                67.8960(10)
_cell_angle_beta                 62.2360(10)
_cell_angle_gamma                84.3930(10)
_cell_formula_units_Z            2
_cell_length_a                   13.9910(4)
_cell_length_b                   14.0780(4)
_cell_length_c                   14.3410(4)
_cell_measurement_reflns_used    9417
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     2305.39(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19437
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.747
_exptl_absorpt_correction_T_max  0.7796
_exptl_absorpt_correction_T_min  0.7555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV: (Blessing, 1997)'
_exptl_crystal_density_diffrn    1.6
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.296
_refine_diff_density_min         -1.145
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         10525
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0619
_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^)+(0.0427P)^2^+8.6845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1573
_reflns_number_gt                8124
_reflns_number_total             10525
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2026335_si_002_3.cif
_cod_data_source_block           3a
_cod_original_cell_volume        2305.39(11)
_cod_database_code               4328451