#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:52:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179397 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/94/4329438.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4329438
loop_
_publ_author_name
'Skylar J. Ferrara'
'Joel T. Mague'
'James P. Donahue'
_publ_contact_author             'James P. Donahue'
_publ_contact_author_address
;
   James P. Donahue
   Department of Chemistry
   Tulane University
   Percival Stern Hall, Room 2015
   6400 Freret Street
   New Orleans, Louisiana 70118-5698
;
_publ_contact_author_email       donahue@tulane.edu
_publ_section_title
;
 Synthesis and Structures of Cuprous Triptycylthiolate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6567
_journal_page_last               6576
_journal_paper_doi               10.1021/ic300124n
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C28 H18 S'
_chemical_formula_weight         386.48
_chemical_name_systematic
; 
 Bis(9-anthryl)sulfide 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.562(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.481(3)
_cell_length_b                   5.0204(8)
_cell_length_c                   19.693(3)
_cell_measurement_reflns_used    1958
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.622
_cell_measurement_theta_min      2.1865
_cell_volume                     1841.7(5)
_computing_cell_refinement       'Bruker APEX2 (Bruker-AXS, 2008)'
_computing_data_collection       'Bruker APEX2 (Bruker-AXS, 2008)'
_computing_data_reduction        'Bruker SAINT+ (Bruker-AXS, 2006)'
_computing_molecular_graphics    'Bruker APEX2 (Bruker-AXS, 2008)'
_computing_publication_material  'Bruker APEX2 (Bruker-AXS, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7687
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_description       slat
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2139
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0406P)²+1.6139P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                1804
_reflns_number_total             2139
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic300124n_si_003_04.cif
_cod_data_source_block           jpd209_0m
_cod_original_cell_volume        1841.6(5)
_cod_database_code               4329438
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
S1 S 1.0000 -0.12353(10) 0.2500 0.01543(15) Uani 1 2 d S
C1 C 0.89699(8) 0.2798(3) 0.21039(8) 0.0150(3) Uani 1 1 d .
C2 C 0.90597(8) 0.3000(3) 0.28631(8) 0.0168(3) Uani 1 1 d .
H2 H 0.9386 0.1839 0.3228 0.020 Uiso 1 1 calc R
C3 C 0.86866(8) 0.4825(3) 0.30722(9) 0.0191(3) Uani 1 1 d .
H3 H 0.8755 0.4910 0.3579 0.023 Uiso 1 1 calc R
C4 C 0.81982(8) 0.6597(3) 0.25450(9) 0.0204(3) Uani 1 1 d .
H4 H 0.7952 0.7891 0.2702 0.025 Uiso 1 1 calc R
C5 C 0.80828(8) 0.6444(3) 0.18152(9) 0.0194(3) Uani 1 1 d .
H5 H 0.7752 0.7633 0.1465 0.023 Uiso 1 1 calc R
C6 C 0.84501(8) 0.4526(3) 0.15659(8) 0.0163(3) Uani 1 1 d .
C7 C 0.83063(8) 0.4267(3) 0.08112(9) 0.0184(3) Uani 1 1 d .
H7 H 0.7970 0.5435 0.0459 0.022 Uiso 1 1 calc R
C8 C 0.86434(8) 0.2341(3) 0.05623(8) 0.0169(3) Uani 1 1 d .
C9 C 0.84740(8) 0.2026(3) -0.02159(9) 0.0207(3) Uani 1 1 d .
H9 H 0.8125 0.3157 -0.0569 0.025 Uiso 1 1 calc R
C10 C 0.88030(8) 0.0142(3) -0.04594(9) 0.0216(3) Uani 1 1 d .
H10 H 0.8680 -0.0047 -0.0978 0.026 Uiso 1 1 calc R
C11 C 0.93291(8) -0.1540(3) 0.00620(9) 0.0200(3) Uani 1 1 d .
H11 H 0.9557 -0.2853 -0.0112 0.024 Uiso 1 1 calc R
C12 C 0.95132(8) -0.1303(3) 0.08088(9) 0.0180(3) Uani 1 1 d .
H12 H 0.9870 -0.2446 0.1147 0.022 Uiso 1 1 calc R
C13 C 0.91777(8) 0.0640(3) 0.10911(8) 0.0155(3) Uani 1 1 d .
C14 C 0.93456(8) 0.0956(3) 0.18599(8) 0.0149(3) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
C14 S1 C14 103.97(10) 2_755
C14 C1 C2 123.44(14) .
C14 C1 C6 119.10(13) .
C2 C1 C6 117.42(13) .
C3 C2 C1 121.24(14) .
C3 C2 H2 119.4 .
C1 C2 H2 119.4 .
C2 C3 C4 121.00(14) .
C2 C3 H3 119.5 .
C4 C3 H3 119.5 .
C5 C4 C3 119.94(14) .
C5 C4 H4 120.0 .
C3 C4 H4 120.0 .
C4 C5 C6 121.12(14) .
C4 C5 H5 119.4 .
C6 C5 H5 119.4 .
C7 C6 C5 121.37(14) .
C7 C6 C1 119.45(14) .
C5 C6 C1 119.17(14) .
C8 C7 C6 121.63(14) .
C8 C7 H7 119.2 .
C6 C7 H7 119.2 .
C7 C8 C9 121.26(14) .
C7 C8 C13 119.87(14) .
C9 C8 C13 118.87(14) .
C10 C9 C8 121.27(15) .
C10 C9 H9 119.4 .
C8 C9 H9 119.4 .
C9 C10 C11 119.87(14) .
C9 C10 H10 120.1 .
C11 C10 H10 120.1 .
C12 C11 C10 121.06(15) .
C12 C11 H11 119.5 .
C10 C11 H11 119.5 .
C11 C12 C13 121.07(14) .
C11 C12 H12 119.5 .
C13 C12 H12 119.5 .
C14 C13 C12 123.32(14) .
C14 C13 C8 118.81(14) .
C12 C13 C8 117.86(14) .
C1 C14 C13 120.94(13) .
C1 C14 S1 121.29(11) .
C13 C14 S1 117.59(11) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C14 1.7864(15) 2_755
S1 C14 1.7864(15) .
C1 C14 1.409(2) .
C1 C2 1.432(2) .
C1 C6 1.439(2) .
C2 C3 1.362(2) .
C2 H2 0.9500 .
C3 C4 1.417(2) .
C3 H3 0.9500 .
C4 C5 1.358(2) .
C4 H4 0.9500 .
C5 C6 1.429(2) .
C5 H5 0.9500 .
C6 C7 1.396(2) .
C7 C8 1.390(2) .
C7 H7 0.9500 .
C8 C9 1.432(2) .
C8 C13 1.437(2) .
C9 C10 1.359(2) .
C9 H9 0.9500 .
C10 C11 1.417(2) .
C10 H10 0.9500 .
C11 C12 1.363(2) .
C11 H11 0.9500 .
C12 C13 1.432(2) .
C12 H12 0.9500 .
C13 C14 1.415(2) .
