#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:13:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179744 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/40/7004039.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_7004039
loop_
_publ_author_name
'Cangelosi, Virginia M.'
'Zakharov, Lev N.'
'Fontenot, Sean A.'
'Pitt, Melanie A.'
'Johnson, Darren W.'
_publ_section_title
;
 Host--guest interactions in a series of self-assembled As2L2Cl2
 macrocycles
;
_journal_issue                   26
_journal_name_full               'Dalton Transactions'
_journal_page_first              3447
_journal_page_last               3453
_journal_paper_doi               10.1039/B802178C
_journal_year                    2008
_chemical_formula_sum            'C38 H34 As2 Cl2 S4'
_chemical_formula_weight         839.63
_chemical_name_systematic
;
?
;
_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_creation_method           SHELXLTL
_cell_angle_alpha                90.00
_cell_angle_beta                 104.071(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.404(7)
_cell_length_b                   6.395(3)
_cell_length_c                   19.576(8)
_cell_measurement_reflns_used    1525
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.82
_cell_measurement_theta_min      2.24
_cell_volume                     1870.5(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1021
_diffrn_reflns_av_sigmaI/netI    0.0836
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12553
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    2.179
_exptl_absorpt_correction_T_max  0.9577
_exptl_absorpt_correction_T_min  0.6822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.294
_refine_diff_density_min         -1.428
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3268
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.1412
_refine_ls_R_factor_gt           0.0897
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0580P)²+31.4347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2091
_refine_ls_wR_factor_ref         0.2356
_reflns_number_gt                2060
_reflns_number_total             3268
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B802178C.txt
_cod_data_source_block           sean5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7004039
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.35864(8) 0.7362(2) 0.10916(6) 0.0360(4) Uani 1 1 d . . .
Cl1 Cl 0.3682(3) 1.0864(6) 0.1113(2) 0.0726(12) Uani 1 1 d . . .
S1 S 0.45989(19) 0.6446(5) 0.20472(16) 0.0384(8) Uani 1 1 d . . .
S2 S 0.4597(2) 0.6690(6) 0.04885(16) 0.0427(8) Uani 1 1 d . . .
C1 C 0.3975(7) 0.650(2) 0.2723(6) 0.037(3) Uani 1 1 d . . .
H1A H 0.4278 0.5567 0.3112 0.044 Uiso 1 1 calc R . .
H1B H 0.4001 0.7936 0.2915 0.044 Uiso 1 1 calc R . .
C2 C 0.3008(7) 0.585(2) 0.2491(5) 0.032(3) Uani 1 1 d . . .
C3 C 0.2779(8) 0.379(2) 0.2360(7) 0.045(3) Uani 1 1 d . . .
H3A H 0.3236 0.2760 0.2429 0.054 Uiso 1 1 calc R . .
C4 C 0.1905(8) 0.321(2) 0.2131(7) 0.047(3) Uani 1 1 d . . .
H4A H 0.1766 0.1772 0.2048 0.056 Uiso 1 1 calc R . .
C5 C 0.1213(8) 0.465(2) 0.2015(6) 0.039(3) Uani 1 1 d . . .
C6 C 0.1451(8) 0.669(2) 0.2155(6) 0.041(3) Uani 1 1 d . . .
H6A H 0.0996 0.7726 0.2083 0.049 Uiso 1 1 calc R . .
C7 C 0.2329(8) 0.728(2) 0.2397(6) 0.039(3) Uani 1 1 d . . .
H7A H 0.2467 0.8712 0.2500 0.047 Uiso 1 1 calc R . .
C8 C 0.0291(8) 0.386(2) 0.1733(7) 0.048(3) Uani 1 1 d . . .
H8A H 0.0224 0.2401 0.1648 0.057 Uiso 1 1 calc R . .
C9 C -0.0436(8) 0.498(2) 0.1590(6) 0.045(3) Uani 1 1 d . . .
H9A H -0.0373 0.6433 0.1698 0.055 Uiso 1 1 calc R . .
C10 C -0.1360(8) 0.420(2) 0.1273(6) 0.041(3) Uani 1 1 d . . .
C11 C -0.1534(8) 0.217(2) 0.1032(7) 0.048(3) Uani 1 1 d . . .
H11A H -0.1052 0.1218 0.1071 0.058 Uiso 1 1 calc R . .
C12 C -0.2388(8) 0.152(2) 0.0738(6) 0.048(3) Uani 1 1 d . . .
H12A H -0.2483 0.0124 0.0571 0.057 Uiso 1 1 calc R . .
C13 C -0.3128(8) 0.284(2) 0.0675(6) 0.043(3) Uani 1 1 d . . .
C14 C -0.2953(8) 0.488(2) 0.0899(6) 0.043(3) Uani 1 1 d . . .
H14A H -0.3435 0.5833 0.0854 0.051 Uiso 1 1 calc R . .
C15 C -0.2071(8) 0.556(2) 0.1195(6) 0.047(3) Uani 1 1 d . . .
H15A H -0.1967 0.6975 0.1342 0.056 Uiso 1 1 calc R . .
C16 C -0.4038(8) 0.213(2) 0.0359(6) 0.044(3) Uani 1 1 d . . .
H16A H -0.4409 0.2395 0.0697 0.053 Uiso 1 1 calc R . .
H16C H -0.4020 0.0593 0.0293 0.053 Uiso 1 1 calc R . .
C1S C -0.092(2) -0.008(8) -0.0420(14) 0.129(10) Uani 1 1 d . . .
H1S H -0.1502 -0.0061 -0.0719 0.154 Uiso 1 1 calc R . .
C2S C -0.035(3) 0.162(6) -0.0328(16) 0.123(11) Uani 1 1 d . . .
H2S H -0.0626 0.2854 -0.0550 0.147 Uiso 1 1 calc R . .
C3S C 0.053(3) 0.189(5) 0.0019(17) 0.128(10) Uani 1 1 d . . .
H3S H 0.0859 0.3137 -0.0003 0.153 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 As1 S2 87.52(12) . . ?
S1 As1 Cl1 102.69(15) . . ?
S2 As1 Cl1 98.77(16) . . ?
C1 S1 As1 102.9(4) . . ?
C16 S2 As1 99.5(4) 3_565 . ?
C2 C1 S1 115.9(8) . . ?
C7 C2 C3 117.6(11) . . ?
C7 C2 C1 121.8(12) . . ?
C3 C2 C1 120.6(11) . . ?
C4 C3 C2 120.8(12) . . ?
C3 C4 C5 122.2(12) . . ?
C6 C5 C4 116.4(11) . . ?
C6 C5 C8 125.8(12) . . ?
C4 C5 C8 117.8(12) . . ?
C5 C6 C7 121.8(12) . . ?
C2 C7 C6 121.3(12) . . ?
C9 C8 C5 126.1(13) . . ?
C8 C9 C10 126.0(14) . . ?
C15 C10 C11 118.1(12) . . ?
C15 C10 C9 119.1(13) . . ?
C11 C10 C9 122.8(12) . . ?
C12 C11 C10 121.1(12) . . ?
C11 C12 C13 122.2(14) . . ?
C14 C13 C12 116.7(12) . . ?
C14 C13 C16 121.6(12) . . ?
C12 C13 C16 121.6(13) . . ?
C13 C14 C15 121.2(13) . . ?
C10 C15 C14 120.6(13) . . ?
C13 C16 S2 116.4(9) . 3_565 ?
C2S C1S C3S 114(3) . 3 ?
C3S C2S C1S 133(3) . . ?
C2S C3S C1S 113(3) . 3 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 S1 2.204(3) . ?
As1 S2 2.213(3) . ?
As1 Cl1 2.244(4) . ?
S1 C1 1.814(11) . ?
S2 C16 1.836(11) 3_565 ?
C1 C2 1.505(15) . ?
C2 C7 1.366(16) . ?
C2 C3 1.372(17) . ?
C3 C4 1.365(17) . ?
C4 C5 1.382(17) . ?
C5 C6 1.365(17) . ?
C5 C8 1.481(17) . ?
C6 C7 1.373(16) . ?
C8 C9 1.301(17) . ?
C9 C10 1.495(17) . ?
C10 C15 1.378(17) . ?
C10 C11 1.384(19) . ?
C11 C12 1.367(17) . ?
C12 C13 1.399(17) . ?
C13 C14 1.379(19) . ?
C13 C16 1.461(17) . ?
C14 C15 1.411(17) . ?
C16 S2 1.836(11) 3_565 ?
C1S C2S 1.38(4) . ?
C1S C3S 1.44(4) 3 ?
C2S C3S 1.38(4) . ?
C3S C1S 1.44(4) 3 ?
