#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:13:15 +0100 (vie 25 de mar de 2016) $
#$Revision: 179744 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/40/7004040.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_7004040
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            'C21 H20 As Cl S2'
_chemical_formula_weight         446.86
_chemical_name_systematic
;
?
;
_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_creation_method           SHELXLTL
_cell_angle_alpha                107.6460(10)
_cell_angle_beta                 99.3000(10)
_cell_angle_gamma                101.4170(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3876(7)
_cell_length_b                   9.6322(8)
_cell_length_c                   12.0300(9)
_cell_measurement_reflns_used    4219
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.91
_cell_measurement_theta_min      2.28
_cell_volume                     987.09(13)
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11379
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    2.070
_exptl_absorpt_correction_T_max  0.7893
_exptl_absorpt_correction_T_min  0.7070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4453
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0382
_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)+(0.0374P)²+0.8183P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                3914
_reflns_number_total             4453
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B802178C.txt
_cod_data_source_block           g16
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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      P-1
_cod_database_code               7004040
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.73005(3) 0.86935(3) 0.63285(2) 0.03232(10) Uani 1 1 d . . .
S1 S 0.63475(10) 0.65435(10) 0.48360(8) 0.0436(2) Uani 0.8690(17) 1 d P A 1
S2 S 0.50023(9) 0.89498(9) 0.62746(8) 0.0391(2) Uani 0.8690(17) 1 d P . 1
Cl1 Cl 0.81573(10) 1.02453(11) 0.53714(9) 0.0495(3) Uani 0.8690(17) 1 d P A 1
C1 C 0.7966(5) 0.5761(5) 0.4665(3) 0.0609(11) Uani 0.8690(17) 1 d P A 1
H1A H 0.7600 0.4655 0.4250 0.073 Uiso 0.8690(17) 1 calc PR A 1
H1B H 0.8498 0.6185 0.4147 0.073 Uiso 0.8690(17) 1 calc PR A 1
C14 C 1.4620(4) 0.8983(3) 1.2975(3) 0.0460(8) Uani 0.8690(17) 1 d P . 1
H14A H 1.5587 0.8718 1.2980 0.055 Uiso 0.8690(17) 1 calc PR A 1
H14B H 1.4090 0.8469 1.3448 0.055 Uiso 0.8690(17) 1 calc PR A 1
S1A S 0.7387(10) 0.7396(10) 0.4514(5) 0.064(3) Uani 0.1310(17) 1 d P A 2
S2A S 0.6921(8) 1.0525(7) 0.5818(5) 0.0506(18) Uani 0.1310(17) 1 d P . 2
Cl1A Cl 0.4638(9) 0.7498(9) 0.6079(9) 0.076(3) Uani 0.1310(17) 1 d P A 2
C1A C 0.7966(5) 0.5761(5) 0.4665(3) 0.0609(11) Uani 0.1310(17) 1 d P A 2
H1AA H 0.7067 0.4970 0.4591 0.073 Uiso 0.1310(17) 1 calc PR A 2
H1AB H 0.8427 0.5356 0.3994 0.073 Uiso 0.1310(17) 1 calc PR A 2
C14A C 1.4620(4) 0.8983(3) 1.2975(3) 0.0460(8) Uani 0.1310(17) 1 d P . 2
H14C H 1.5402 0.9913 1.3114 0.055 Uiso 0.1310(17) 1 calc PR A 2
H14D H 1.5113 0.8222 1.3136 0.055 Uiso 0.1310(17) 1 calc PR A 2
C2 C 0.9057(4) 0.6075(4) 0.5830(3) 0.0424(7) Uani 1 1 d . . .
C3 C 0.8767(4) 0.5260(4) 0.6575(3) 0.0413(7) Uani 1 1 d . A .
H3 H 0.798(4) 0.460(4) 0.637(3) 0.059(12) Uiso 1 1 d . . .
C4 C 0.9717(3) 0.5625(3) 0.7688(3) 0.0349(6) Uani 1 1 d . . .
H4 H 0.949(3) 0.511(3) 0.819(3) 0.032(8) Uiso 1 1 d . . .
C5 C 1.1011(3) 0.6820(3) 0.8087(2) 0.0299(5) Uani 1 1 d . A .
C6 C 1.1334(4) 0.7587(3) 0.7308(3) 0.0368(6) Uani 1 1 d . . .
H6 H 1.214(4) 0.835(4) 0.754(3) 0.046(9) Uiso 1 1 d . . .
C7 C 1.0360(4) 0.7219(4) 0.6199(3) 0.0454(8) Uani 1 1 d . A .
H7 H 1.059(4) 0.776(4) 0.578(3) 0.044(9) Uiso 1 1 d . . .
C8 C 1.1960(3) 0.7316(3) 0.9327(2) 0.0285(5) Uani 1 1 d . . .
C9 C 1.3498(3) 0.7988(3) 0.9603(3) 0.0343(6) Uani 1 1 d . A .
H9 H 1.392(3) 0.804(3) 0.901(3) 0.036(8) Uiso 1 1 d . . .
C10 C 1.4344(3) 0.8505(3) 1.0764(3) 0.0385(7) Uani 1 1 d . . .
H10 H 1.536(4) 0.890(3) 1.093(3) 0.038(8) Uiso 1 1 d . . .
C11 C 1.3703(3) 0.8390(3) 1.1703(3) 0.0354(6) Uani 1 1 d . A .
C12 C 1.2174(3) 0.7714(3) 1.1437(3) 0.0353(6) Uani 1 1 d . . .
H12 H 1.172(4) 0.765(4) 1.201(3) 0.040(9) Uiso 1 1 d . . .
C13 C 1.1317(3) 0.7180(3) 1.0266(2) 0.0312(6) Uani 1 1 d . A .
H13 H 1.034(3) 0.681(3) 1.016(2) 0.020(6) Uiso 1 1 d . . .
C15 C 1.2354(3) 1.1919(3) 1.0409(3) 0.0393(7) Uani 1 1 d . . .
H15 H 1.238(3) 1.151(4) 1.102(3) 0.040(8) Uiso 1 1 d . . .
C16 C 1.1503(3) 1.1019(4) 0.9283(3) 0.0421(7) Uani 1 1 d . . .
H16 H 1.094(4) 0.996(4) 0.910(3) 0.051(10) Uiso 1 1 d . . .
C17 C 1.1426(3) 1.1556(4) 0.8341(3) 0.0440(7) Uani 1 1 d . . .
H17 H 1.086(4) 1.095(4) 0.757(3) 0.044(9) Uiso 1 1 d . . .
C18 C 1.2182(4) 1.3017(4) 0.8543(3) 0.0449(7) Uani 1 1 d . . .
H18 H 1.210(4) 1.336(4) 0.790(3) 0.056(10) Uiso 1 1 d . . .
C19 C 1.3035(3) 1.3949(3) 0.9696(3) 0.0384(6) Uani 1 1 d . . .
H19 H 1.356(4) 1.497(4) 0.980(3) 0.049(9) Uiso 1 1 d . . .
C20 C 1.3147(3) 1.3401(3) 1.0632(3) 0.0366(6) Uani 1 1 d . . .
C21 C 1.4124(5) 1.4376(5) 1.1841(3) 0.0522(9) Uani 1 1 d . . .
H21C H 1.504(5) 1.435(5) 1.188(4) 0.073(13) Uiso 1 1 d . . .
H21B H 1.382(6) 1.398(6) 1.236(5) 0.106(19) Uiso 1 1 d . . .
H21A H 1.404(5) 1.535(6) 1.206(4) 0.097(16) Uiso 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'
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
S2A As1 S1A 92.4(3) . . ?
S2A As1 S1 111.35(17) . . ?
S1A As1 S1 35.4(3) . . ?
S2A As1 S2 66.3(2) . . ?
S1A As1 S2 108.1(2) . . ?
S1 As1 S2 88.19(3) . . ?
S2A As1 Cl1 37.1(2) . . ?
S1A As1 Cl1 69.4(2) . . ?
S1 As1 Cl1 101.63(4) . . ?
S2 As1 Cl1 101.23(4) . . ?
S2A As1 Cl1A 95.4(3) . . ?
S1A As1 Cl1A 94.9(3) . . ?
S1 As1 Cl1A 64.2(2) . . ?
S2 As1 Cl1A 31.9(2) . . ?
Cl1 As1 Cl1A 124.7(2) . . ?
C1 S1 As1 103.37(13) . . ?
C14 S2 As1 101.12(11) 2_777 . ?
C2 C1 S1 114.1(2) . . ?
C2 C1 H1A 108.7 . . ?
S1 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
S1 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
C11 C14 S2 114.4(2) . 2_777 ?
C11 C14 H14A 108.7 . . ?
S2 C14 H14A 108.7 2_777 . ?
C11 C14 H14B 108.7 . . ?
S2 C14 H14B 108.7 2_777 . ?
H14A C14 H14B 107.6 . . ?
As1 S2A C14A 93.1(3) . 2_777 ?
C7 C2 C3 118.2(3) . . ?
C7 C2 C1 120.5(3) . . ?
C3 C2 C1 121.2(3) . . ?
C2 C3 C4 121.1(3) . . ?
C2 C3 H3 119(3) . . ?
C4 C3 H3 120(3) . . ?
C3 C4 C5 120.9(3) . . ?
C3 C4 H4 120.5(19) . . ?
C5 C4 H4 118.6(18) . . ?
C6 C5 C4 117.6(3) . . ?
C6 C5 C8 121.1(3) . . ?
C4 C5 C8 121.3(2) . . ?
C7 C6 C5 120.8(3) . . ?
C7 C6 H6 120(2) . . ?
C5 C6 H6 119(2) . . ?
C2 C7 C6 121.2(3) . . ?
C2 C7 H7 122(2) . . ?
C6 C7 H7 117(2) . . ?
C13 C8 C9 117.7(3) . . ?
C13 C8 C5 120.2(2) . . ?
C9 C8 C5 122.0(2) . . ?
C10 C9 C8 121.2(3) . . ?
C10 C9 H9 121(2) . . ?
C8 C9 H9 118(2) . . ?
C9 C10 C11 121.2(3) . . ?
C9 C10 H10 120.7(19) . . ?
C11 C10 H10 118.0(19) . . ?
C10 C11 C12 118.1(3) . . ?
C10 C11 C14 121.3(3) . . ?
C12 C11 C14 120.6(3) . . ?
C13 C12 C11 120.9(3) . . ?
C13 C12 H12 118(2) . . ?
C11 C12 H12 121(2) . . ?
C12 C13 C8 120.8(3) . . ?
C12 C13 H13 116.9(17) . . ?
C8 C13 H13 122.2(17) . . ?
C16 C15 C20 121.0(3) . . ?
C16 C15 H15 118(2) . . ?
C20 C15 H15 121(2) . . ?
C15 C16 C17 120.7(3) . . ?
C15 C16 H16 123(2) . . ?
C17 C16 H16 117(2) . . ?
C18 C17 C16 119.3(3) . . ?
C18 C17 H17 120(2) . . ?
C16 C17 H17 121(2) . . ?
C17 C18 C19 120.3(3) . . ?
C17 C18 H18 118(2) . . ?
C19 C18 H18 122(2) . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19 122(2) . . ?
C18 C19 H19 118(2) . . ?
C19 C20 C15 118.2(3) . . ?
C19 C20 C21 120.1(3) . . ?
C15 C20 C21 121.7(3) . . ?
C20 C21 H21C 111(3) . . ?
C20 C21 H21B 107(4) . . ?
H21C C21 H21B 107(4) . . ?
C20 C21 H21A 113(3) . . ?
H21C C21 H21A 111(4) . . ?
H21B C21 H21A 108(4) . . ?
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 S2A 2.110(6) . ?
As1 S1A 2.185(6) . ?
As1 S1 2.1922(9) . ?
As1 S2 2.2125(9) . ?
As1 Cl1 2.2524(9) . ?
As1 Cl1A 2.464(8) . ?
S1 C1 1.838(3) . ?
S2 C14 1.853(3) 2_777 ?
C1 C2 1.504(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C14 C11 1.504(4) . ?
C14 S2 1.853(3) 2_777 ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
S2A C14A 2.226(8) 2_777 ?
C2 C7 1.379(5) . ?
C2 C3 1.383(5) . ?
C3 C4 1.385(4) . ?
C3 H3 0.82(4) . ?
C4 C5 1.397(4) . ?
C4 H4 0.92(3) . ?
C5 C6 1.392(4) . ?
C5 C8 1.488(4) . ?
C6 C7 1.390(5) . ?
C6 H6 0.88(3) . ?
C7 H7 0.85(3) . ?
C8 C13 1.392(4) . ?
C8 C9 1.399(4) . ?
C9 C10 1.376(4) . ?
C9 H9 0.88(3) . ?
C10 C11 1.385(4) . ?
C10 H10 0.91(3) . ?
C11 C12 1.394(4) . ?
C12 C13 1.388(4) . ?
C12 H12 0.88(3) . ?
C13 H13 0.89(3) . ?
C15 C16 1.375(4) . ?
C15 C20 1.395(4) . ?
C15 H15 0.94(3) . ?
C16 C17 1.378(5) . ?
C16 H16 0.99(4) . ?
C17 C18 1.373(5) . ?
C17 H17 0.93(3) . ?
C18 C19 1.404(5) . ?
C18 H18 0.92(4) . ?
C19 C20 1.379(4) . ?
C19 H19 0.97(3) . ?
C20 C21 1.496(5) . ?
C21 H21C 0.86(5) . ?
C21 H21B 0.88(6) . ?
C21 H21A 0.92(5) . ?
