#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:32:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179924 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/19/7021930.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_7021930
loop_
_publ_author_name
'Mitra, Joyee'
'Pal, Kuntal'
'Sarkar, Sabyasachi'
_publ_section_title
;
 Second order non-linear optical activity of arsenic and antimony
 dithiolene complexes.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13905
_journal_page_last               13911
_journal_paper_doi               10.1039/c3dt51585k
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C24 H20 P, C8 N4 S4 Sb'
_chemical_formula_sum            'C32 H20 N4 P S4 Sb'
_chemical_formula_weight         741.48
_chemical_name_systematic
;
?
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   12.843(5)
_cell_length_b                   17.361(5)
_cell_length_c                   7.026(5)
_cell_measurement_temperature    100(2)
_cell_volume                     1566.6(13)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_molecular_graphics    'Diamond 3.1e, Ortep'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_method       /w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10253
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    1.228
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.240
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.161
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0420
_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)+(0.0127P)²+10.5106P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.1273
_reflns_number_gt                3473
_reflns_number_total             3872
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51585k.txt
_cod_data_source_block           Sb(mnt)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P21212
_cod_database_code               7021930
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -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
Sb1 Sb 0.0000 0.5000 0.81618(7) 0.02135(14) Uani 1 2 d S
P1 P -0.5000 0.5000 0.8590(2) 0.0175(3) Uani 1 2 d S
S1 S -0.10828(13) 0.57485(11) 1.0384(3) 0.0346(4) Uani 1 1 d .
S2 S 0.13708(12) 0.60949(9) 0.8863(3) 0.0264(3) Uani 1 1 d .
N1 N -0.1058(5) 0.7214(3) 1.4074(9) 0.0351(14) Uani 1 1 d .
N2 N 0.1853(5) 0.7617(3) 1.2385(10) 0.0354(15) Uani 1 1 d .
C1 C 0.0764(5) 0.6555(4) 1.0765(9) 0.0220(12) Uani 1 1 d .
C2 C -0.0223(5) 0.6429(4) 1.1346(9) 0.0252(14) Uani 1 1 d .
C3 C -0.0673(5) 0.6864(4) 1.2852(10) 0.0275(14) Uani 1 1 d .
C4 C 0.1359(5) 0.7155(3) 1.1694(10) 0.0257(13) Uani 1 1 d .
C5 C -0.4831(4) 0.5821(3) 1.0099(8) 0.0187(12) Uani 1 1 d .
C6 C -0.5603(5) 0.6381(4) 1.0303(9) 0.0221(12) Uani 1 1 d .
H6 H -0.6211 0.6350 0.9590 0.027 Uiso 1 1 calc R
C7 C -0.5457(5) 0.6987(3) 1.1580(10) 0.0243(13) Uani 1 1 d .
H7 H -0.5967 0.7364 1.1716 0.029 Uiso 1 1 calc R
C8 C -0.4548(5) 0.7027(4) 1.2644(10) 0.0242(13) Uani 1 1 d .
H8 H -0.4450 0.7431 1.3495 0.029 Uiso 1 1 calc R
C9 C -0.3784(5) 0.6466(4) 1.2446(9) 0.0261(13) Uani 1 1 d .
H9 H -0.3176 0.6496 1.3163 0.031 Uiso 1 1 calc R
C10 C -0.3923(5) 0.5865(3) 1.1193(9) 0.0231(12) Uani 1 1 d .
H10 H -0.3412 0.5488 1.1074 0.028 Uiso 1 1 calc R
C11 C -0.3890(4) 0.4880(4) 0.7065(8) 0.0210(12) Uani 1 1 d .
C12 C -0.3822(5) 0.4186(4) 0.6015(9) 0.0226(12) Uani 1 1 d .
H12 H -0.4324 0.3804 0.6156 0.027 Uiso 1 1 calc R
C13 C -0.2993(5) 0.4083(4) 0.4771(10) 0.0287(14) Uani 1 1 d .
H13 H -0.2939 0.3630 0.4071 0.034 Uiso 1 1 calc R
C14 C -0.2250(5) 0.4651(4) 0.4569(10) 0.0259(13) Uani 1 1 d .
H14 H -0.1688 0.4572 0.3758 0.031 Uiso 1 1 calc R
C15 C -0.2334(5) 0.5340(4) 0.5565(10) 0.0258(13) Uani 1 1 d .
H15 H -0.1845 0.5728 0.5378 0.031 Uiso 1 1 calc R
C16 C -0.3151(4) 0.5450(3) 0.6844(10) 0.0207(11) Uani 1 1 d .
H16 H -0.3198 0.5904 0.7542 0.025 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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'
P P 0.1023 0.0942 '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 Sb1 S1 101.26(11) . 2_565
S1 Sb1 S2 83.00(6) . .
S1 Sb1 S2 83.39(6) 2_565 .
S1 Sb1 S2 83.39(6) . 2_565
S1 Sb1 S2 83.00(6) 2_565 2_565
S2 Sb1 S2 158.47(8) . 2_565
C5 P1 C5 107.3(4) . 2_465
C5 P1 C11 111.0(3) . 2_465
C5 P1 C11 110.5(3) 2_465 2_465
C5 P1 C11 110.5(3) . .
C5 P1 C11 111.0(3) 2_465 .
C11 P1 C11 106.7(4) 2_465 .
C2 S1 Sb1 104.1(2) . .
C1 S2 Sb1 100.1(2) . .
C2 C1 C4 118.5(6) . .
C2 C1 S2 125.3(5) . .
C4 C1 S2 116.1(5) . .
C1 C2 C3 121.4(6) . .
C1 C2 S1 125.8(5) . .
C3 C2 S1 112.8(5) . .
N1 C3 C2 178.8(7) . .
N2 C4 C1 177.6(8) . .
C6 C5 C10 119.8(5) . .
C6 C5 P1 122.0(4) . .
C10 C5 P1 118.1(4) . .
C5 C6 C7 119.8(6) . .
C8 C7 C6 119.7(6) . .
C7 C8 C9 120.4(6) . .
C10 C9 C8 120.2(6) . .
C9 C10 C5 120.1(6) . .
C16 C11 C12 120.6(5) . .
C16 C11 P1 122.0(5) . .
C12 C11 P1 117.3(4) . .
C13 C12 C11 119.0(6) . .
C14 C13 C12 120.3(6) . .
C13 C14 C15 120.6(6) . .
C14 C15 C16 120.0(6) . .
C11 C16 C15 119.4(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sb1 S1 2.462(2) .
Sb1 S1 2.462(2) 2_565
Sb1 S2 2.6373(17) .
Sb1 S2 2.6373(17) 2_565
P1 C5 1.790(6) .
P1 C5 1.790(6) 2_465
P1 C11 1.796(6) 2_465
P1 C11 1.796(6) .
S1 C2 1.753(6) .
S2 C1 1.741(7) .
N1 C3 1.161(9) .
N2 C4 1.132(8) .
C1 C2 1.349(9) .
C1 C4 1.447(9) .
C2 C3 1.424(9) .
C5 C6 1.396(8) .
C5 C10 1.399(8) .
C6 C7 1.396(9) .
C7 C8 1.388(9) .
C8 C9 1.390(9) .
C9 C10 1.376(9) .
C11 C16 1.380(8) .
C11 C12 1.416(8) .
C12 C13 1.389(9) .
C13 C14 1.378(10) .
C14 C15 1.391(9) .
C15 C16 1.395(9) .
