#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/87/1518738.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_1518738
loop_
_publ_author_name
'Collins, Mary S.'
'Choi, Robert Y.'
'Zakharov, Lev N.'
'Watson, Lori A.'
'Hay, Benjamin P.'
'Johnson, Darren W.'
_publ_section_title
;
 Self-assembled trinuclear arsenic and antimony macrobicycles
;
_journal_issue                   4
_journal_name_full               'Chem. Sci.'
_journal_page_first              2444
_journal_paper_doi               10.1039/C4SC04042B
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C19.5 H18.5 As3 Cl6.5 S6'
_chemical_formula_weight         900.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_audit_update_record
;
2014-12-30 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.703(4)
_cell_length_b                   9.885(2)
_cell_length_c                   14.702(3)
_cell_measurement_reflns_used    1230
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      15.68
_cell_measurement_theta_min      2.67
_cell_volume                     3008.8(10)
_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  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1156
_diffrn_reflns_av_sigmaI/netI    0.0693
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28227
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    4.320
_exptl_absorpt_correction_T_max  0.8462
_exptl_absorpt_correction_T_min  0.5830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.988
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2818
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.0713
_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)+(0.1156P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1818
_refine_ls_wR_factor_ref         0.2100
_reflns_number_gt                1744
_reflns_number_total             2818
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4sc04042b2.cif
_cod_data_source_block           as51o
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 1518738--1518743.cif.
;
_cod_original_cell_volume        3008.7(11)
_cod_original_sg_symbol_H-M      Pnma
_cod_original_formula_sum        'C19.50 H18.50 As3 Cl6.50 S6'
_cod_database_code               1518738
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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
As1 As 0.36730(6) 0.2500 0.59620(8) 0.0525(4) Uani 1 2 d S
As2 As 0.21057(7) 0.2500 0.45298(9) 0.0755(6) Uani 1 2 d S
As3 As 0.37680(6) 0.2500 0.33136(8) 0.0577(5) Uani 1 2 d S
Cl1 Cl 0.47092(17) 0.2500 0.5557(3) 0.0787(12) Uani 1 2 d S
Cl2 Cl 0.18214(18) 0.2500 0.5999(2) 0.0741(11) Uani 1 2 d S
Cl3 Cl 0.3063(2) 0.2500 0.2169(3) 0.0844(13) Uani 1 2 d S
S1 S 0.36653(18) 0.0961(4) 0.70408(19) 0.1009(13) Uani 1 1 d .
S2 S 0.14438(15) 0.0949(6) 0.3962(2) 0.1278(19) Uani 1 1 d .
S3 S 0.44533(18) 0.0928(5) 0.2857(2) 0.1220(17) Uani 1 1 d .
C1 C 0.3456(6) -0.0593(9) 0.5464(7) 0.060(3) Uani 1 1 d .
C2 C 0.2776(6) -0.0567(10) 0.5353(8) 0.075(3) Uani 1 1 d .
H2A H 0.2506 -0.0531 0.5875 0.090 Uiso 1 1 calc R
C3 C 0.2506(6) -0.0594(10) 0.4519(9) 0.073(3) Uani 1 1 d .
C4 C 0.2884(6) -0.0581(10) 0.3765(9) 0.075(3) Uani 1 1 d .
H4A H 0.2690 -0.0547 0.3180 0.091 Uiso 1 1 calc R
C5 C 0.3535(6) -0.0615(9) 0.3841(7) 0.064(3) Uani 1 1 d .
C6 C 0.3823(6) -0.0580(9) 0.4707(7) 0.069(3) Uani 1 1 d .
H6A H 0.4280 -0.0548 0.4759 0.083 Uiso 1 1 calc R
C7 C 0.3755(6) -0.0573(14) 0.6432(7) 0.103(5) Uani 1 1 d .
H7A H 0.4222 -0.0775 0.6380 0.123 Uiso 1 1 calc R
H7B H 0.3555 -0.1308 0.6792 0.123 Uiso 1 1 calc R
C8 C 0.1762(7) -0.055(2) 0.4431(11) 0.164(9) Uani 1 1 d .
H8A H 0.1572 -0.0680 0.5043 0.197 Uiso 1 1 calc R
H8B H 0.1622 -0.1321 0.4049 0.197 Uiso 1 1 calc R
C9 C 0.3950(7) -0.0569(17) 0.3012(9) 0.120(6) Uani 1 1 d .
H9A H 0.3666 -0.0656 0.2474 0.144 Uiso 1 1 calc R
H9B H 0.4237 -0.1371 0.3021 0.144 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
S1 As1 S1 87.6(2) 7_565 .
S1 As1 Cl1 101.54(14) 7_565 .
S1 As1 Cl1 101.54(14) . .
S2 As2 S2 87.4(3) 7_565 .
S2 As2 Cl2 101.58(12) 7_565 .
S2 As2 Cl2 101.59(12) . .
S3 As3 S3 89.4(3) . 7_565
S3 As3 Cl3 101.04(14) . .
S3 As3 Cl3 101.04(14) 7_565 .
C7 S1 As1 103.1(4) . .
C8 S2 As2 101.7(4) . .
C9 S3 As3 99.6(4) . .
C6 C1 C2 117.7(10) . .
C6 C1 C7 122.2(11) . .
C2 C1 C7 120.1(11) . .
C3 C2 C1 121.1(11) . .
C3 C2 H2A 119.4 . .
C1 C2 H2A 119.4 . .
C2 C3 C4 120.2(12) . .
C2 C3 C8 119.3(13) . .
C4 C3 C8 120.4(12) . .
C5 C4 C3 120.5(12) . .
C5 C4 H4A 119.8 . .
C3 C4 H4A 119.8 . .
C4 C5 C6 119.7(11) . .
C4 C5 C9 120.4(11) . .
C6 C5 C9 119.7(12) . .
C1 C6 C5 120.6(11) . .
C1 C6 H6A 119.7 . .
C5 C6 H6A 119.7 . .
C1 C7 S1 115.7(8) . .
C1 C7 H7A 108.4 . .
S1 C7 H7A 108.4 . .
C1 C7 H7B 108.4 . .
S1 C7 H7B 108.4 . .
H7A C7 H7B 107.4 . .
C3 C8 S2 115.4(10) . .
C3 C8 H8A 108.4 . .
S2 C8 H8A 108.4 . .
C3 C8 H8B 108.4 . .
S2 C8 H8B 108.4 . .
H8A C8 H8B 107.5 . .
C5 C9 S3 117.1(9) . .
C5 C9 H9A 108.0 . .
S3 C9 H9A 108.0 . .
C5 C9 H9B 108.0 . .
S3 C9 H9B 108.0 . .
H9A C9 H9B 107.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
As1 S1 2.198(3) 7_565
As1 S1 2.198(3) .
As1 Cl1 2.226(4) .
As2 S2 2.219(4) 7_565
As2 S2 2.219(4) .
As2 Cl2 2.239(4) .
As3 S3 2.208(3) .
As3 S3 2.209(3) 7_565
As3 Cl3 2.227(4) .
S1 C7 1.770(14) .
S2 C8 1.76(2) .
S3 C9 1.824(17) .
C1 C6 1.347(14) .
C1 C2 1.419(15) .
C1 C7 1.552(14) .
C2 C3 1.347(14) .
C2 H2A 0.9500 .
C3 C4 1.357(15) .
C3 C8 1.546(19) .
C4 C5 1.353(15) .
C4 H4A 0.9500 .
C5 C6 1.406(13) .
C5 C9 1.491(16) .
C6 H6A 0.9500 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
S1 As1 S1 C7 -174.1(4) 7_565
Cl1 As1 S1 C7 -72.8(5) .
S2 As2 S2 C8 -171.8(6) 7_565
Cl2 As2 S2 C8 -70.5(6) .
S3 As3 S3 C9 -172.4(5) 7_565
Cl3 As3 S3 C9 -71.2(5) .
C6 C1 C2 C3 3.0(15) .
C7 C1 C2 C3 -179.5(10) .
C1 C2 C3 C4 -3.1(17) .
C1 C2 C3 C8 -179.4(11) .
C2 C3 C4 C5 3.6(17) .
C8 C3 C4 C5 179.8(12) .
C3 C4 C5 C6 -3.9(15) .
C3 C4 C5 C9 -178.6(11) .
C2 C1 C6 C5 -3.4(14) .
C7 C1 C6 C5 179.3(9) .
C4 C5 C6 C1 3.9(14) .
C9 C5 C6 C1 178.6(10) .
C6 C1 C7 S1 108.2(10) .
C2 C1 C7 S1 -69.1(13) .
As1 S1 C7 C1 -31.5(11) .
C2 C3 C8 S2 111.2(12) .
C4 C3 C8 S2 -65.0(16) .
As2 S2 C8 C3 -36.2(13) .
C4 C5 C9 S3 113.6(11) .
C6 C5 C9 S3 -61.0(14) .
As3 S3 C9 C5 -40.0(11) .
