#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:17:17 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180006 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/00/7030069.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_7030069
loop_
_publ_author_name
'Jiang, Jin'
'Yin, Handong'
'Wang, Fangli'
'Han, Zhong'
'Wang, Fei'
'Cheng, Shuang'
'Hong, Min'
_publ_section_title
;
 Novel tetranuclear triarylantimony(V) complexes with (+-)-mandelic acid
 ligands: synthesis, characterization, in vitro cytotoxicity and DNA
 binding properties.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8563
_journal_page_last               8566
_journal_paper_doi               10.1039/c3dt50221j
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C18 H12 Cl2 F3 Sb'
_chemical_formula_weight         477.93
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.235(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.6332(8)
_cell_length_b                   18.2552(7)
_cell_length_c                   15.3949(9)
_cell_measurement_reflns_used    4013
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4587
_cell_measurement_theta_min      2.6397
_cell_volume                     3623.1(4)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0655
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23794
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    1.843
_exptl_absorpt_correction_T_max  0.5568
_exptl_absorpt_correction_T_min  0.4910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6406
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0424
_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)+(0.0182P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0755
_reflns_number_gt                4183
_reflns_number_total             6406
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50221j.cif
_cod_data_source_block           liu20120323e
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        3623.2(3)
_cod_original_sg_symbol_H-M      'P2(1)/c '
_cod_database_code               7030069
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
Sb1 Sb 0.26071(2) 0.294778(17) 0.39246(3) 0.04336(11) Uani 1 1 d .
Sb2 Sb 0.79586(2) 0.305202(18) 0.96483(3) 0.04722(12) Uani 1 1 d .
F1 F -0.0416(3) 0.0315(2) 0.2899(3) 0.1167(15) Uani 1 1 d .
F2 F 0.3543(3) 0.43702(17) 0.0775(3) 0.0859(11) Uani 1 1 d .
F3 F 0.4825(3) 0.4413(2) 0.8025(3) 0.1123(15) Uani 1 1 d .
F4 F 0.6057(3) 0.42248(18) 0.5364(3) 0.1048(14) Uani 1 1 d .
F5 F 0.6965(3) 0.4345(2) 1.2822(3) 0.1123(14) Uani 1 1 d .
F6 F 1.0951(4) 0.0390(2) 1.1069(3) 0.1410(19) Uani 1 1 d .
Cl1 Cl 0.41190(10) 0.21318(7) 0.44823(11) 0.0612(4) Uani 1 1 d .
Cl2 Cl 0.11906(10) 0.38420(7) 0.34605(11) 0.0595(4) Uani 1 1 d .
Cl3 Cl 0.64311(10) 0.22552(7) 0.91007(11) 0.0646(4) Uani 1 1 d .
Cl4 Cl 0.93966(10) 0.39276(8) 1.01764(11) 0.0683(4) Uani 1 1 d .
C1 C 0.1572(4) 0.2048(3) 0.3568(4) 0.0446(13) Uani 1 1 d .
C2 C 0.0551(5) 0.2159(3) 0.3292(5) 0.0709(18) Uani 1 1 d .
H2 H 0.0306 0.2633 0.3263 0.085 Uiso 1 1 calc R
C3 C -0.0134(5) 0.1569(4) 0.3052(5) 0.083(2) Uani 1 1 d .
H3 H -0.0835 0.1646 0.2844 0.099 Uiso 1 1 calc R
C4 C 0.0242(6) 0.0889(4) 0.3127(5) 0.077(2) Uani 1 1 d .
C5 C 0.1250(6) 0.0752(3) 0.3401(5) 0.088(2) Uani 1 1 d .
H5 H 0.1485 0.0274 0.3435 0.105 Uiso 1 1 calc R
C6 C 0.1924(5) 0.1340(3) 0.3628(4) 0.0692(18) Uani 1 1 d .
H6 H 0.2621 0.1256 0.3824 0.083 Uiso 1 1 calc R
C7 C 0.2930(4) 0.3408(2) 0.2834(4) 0.0427(13) Uani 1 1 d .
C8 C 0.3943(4) 0.3520(2) 0.3030(4) 0.0498(14) Uani 1 1 d .
H8 H 0.4486 0.3373 0.3633 0.060 Uiso 1 1 calc R
C9 C 0.4152(4) 0.3847(3) 0.2336(4) 0.0568(15) Uani 1 1 d .
H9 H 0.4831 0.3934 0.2467 0.068 Uiso 1 1 calc R
C10 C 0.3335(5) 0.4039(3) 0.1449(5) 0.0582(15) Uani 1 1 d .
C11 C 0.2329(4) 0.3928(3) 0.1223(4) 0.0614(16) Uani 1 1 d .
H11 H 0.1792 0.4061 0.0610 0.074 Uiso 1 1 calc R
C12 C 0.2125(4) 0.3613(3) 0.1930(4) 0.0557(16) Uani 1 1 d .
H12 H 0.1442 0.3539 0.1796 0.067 Uiso 1 1 calc R
C13 C 0.3335(4) 0.3429(3) 0.5330(4) 0.0423(13) Uani 1 1 d .
C14 C 0.3675(4) 0.3028(3) 0.6172(4) 0.0610(16) Uani 1 1 d .
H14 H 0.3572 0.2524 0.6130 0.073 Uiso 1 1 calc R
C15 C 0.4171(5) 0.3358(4) 0.7089(4) 0.0715(18) Uani 1 1 d .
H15 H 0.4392 0.3083 0.7662 0.086 Uiso 1 1 calc R
C16 C 0.4325(5) 0.4088(4) 0.7133(5) 0.0707(18) Uani 1 1 d .
C17 C 0.4001(5) 0.4502(3) 0.6318(5) 0.085(2) Uani 1 1 d .
H17 H 0.4114 0.5005 0.6371 0.102 Uiso 1 1 calc R
C18 C 0.3498(4) 0.4174(3) 0.5398(4) 0.0667(17) Uani 1 1 d .
H18 H 0.3272 0.4456 0.4830 0.080 Uiso 1 1 calc R
C19 C 0.7323(3) 0.3451(3) 0.8197(4) 0.0445(13) Uani 1 1 d .
C20 C 0.7397(4) 0.4177(3) 0.8015(4) 0.0663(18) Uani 1 1 d .
H20 H 0.7738 0.4497 0.8542 0.080 Uiso 1 1 calc R
C21 C 0.6972(5) 0.4444(3) 0.7060(5) 0.077(2) Uani 1 1 d .
H21 H 0.7016 0.4939 0.6940 0.092 Uiso 1 1 calc R
C22 C 0.6489(5) 0.3964(4) 0.6303(5) 0.0669(17) Uani 1 1 d .
C23 C 0.6415(4) 0.3241(3) 0.6439(4) 0.0656(17) Uani 1 1 d .
H23 H 0.6091 0.2925 0.5905 0.079 Uiso 1 1 calc R
C24 C 0.6833(4) 0.2988(3) 0.7388(4) 0.0545(14) Uani 1 1 d .
H24 H 0.6787 0.2491 0.7495 0.065 Uiso 1 1 calc R
C25 C 0.7601(4) 0.3519(2) 1.0702(4) 0.0476(14) Uani 1 1 d .
C26 C 0.6607(4) 0.3742(3) 1.0451(5) 0.0654(17) Uani 1 1 d .
H26 H 0.6082 0.3701 0.9804 0.078 Uiso 1 1 calc R
C27 C 0.6392(5) 0.4029(3) 1.1172(6) 0.081(2) Uani 1 1 d .
H27 H 0.5726 0.4185 1.1013 0.097 Uiso 1 1 calc R
C28 C 0.7174(5) 0.4078(3) 1.2111(5) 0.0658(17) Uani 1 1 d .
C29 C 0.8171(5) 0.3862(3) 1.2387(5) 0.0666(17) Uani 1 1 d .
H29 H 0.8688 0.3898 1.3039 0.080 Uiso 1 1 calc R
C30 C 0.8381(4) 0.3589(3) 1.1666(4) 0.0565(15) Uani 1 1 d .
H30 H 0.9054 0.3450 1.1828 0.068 Uiso 1 1 calc R
C31 C 0.8982(4) 0.2141(3) 1.0112(4) 0.0526(15) Uani 1 1 d .
C32 C 0.8647(5) 0.1470(3) 1.0262(5) 0.076(2) Uani 1 1 d .
H32 H 0.7966 0.1417 1.0144 0.091 Uiso 1 1 calc R
C33 C 0.9310(7) 0.0874(4) 1.0585(6) 0.100(3) Uani 1 1 d .
H33 H 0.9085 0.0422 1.0689 0.120 Uiso 1 1 calc R
C34 C 1.0285(7) 0.0969(4) 1.0743(5) 0.094(3) Uani 1 1 d .
C35 C 1.0649(5) 0.1610(5) 1.0612(5) 0.096(2) Uani 1 1 d .
H35 H 1.1333 0.1655 1.0736 0.115 Uiso 1 1 calc R
C36 C 0.9978(5) 0.2207(3) 1.0288(5) 0.0744(19) Uani 1 1 d .
H36 H 1.0216 0.2656 1.0190 0.089 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'
Sb Sb -0.5866 1.5461 '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'
F F 0.0171 0.0103 '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
C13 Sb1 C7 117.11(19)
C13 Sb1 C1 122.81(19)
C7 Sb1 C1 120.08(19)
C13 Sb1 Cl1 87.68(13)
C7 Sb1 Cl1 90.92(13)
C1 Sb1 Cl1 92.06(14)
C13 Sb1 Cl2 88.21(13)
C7 Sb1 Cl2 88.84(13)
C1 Sb1 Cl2 92.17(14)
Cl1 Sb1 Cl2 175.25(5)
C19 Sb2 C25 122.16(19)
C19 Sb2 C31 121.0(2)
C25 Sb2 C31 116.8(2)
C19 Sb2 Cl4 90.30(14)
C25 Sb2 Cl4 88.17(14)
C31 Sb2 Cl4 92.33(16)
C19 Sb2 Cl3 88.12(14)
C25 Sb2 Cl3 89.22(14)
C31 Sb2 Cl3 91.97(16)
Cl4 Sb2 Cl3 175.64(5)
C2 C1 C6 118.7(5)
C2 C1 Sb1 120.7(4)
C6 C1 Sb1 120.6(4)
C1 C2 C3 120.8(5)
C4 C3 C2 118.5(6)
C3 C4 C5 122.8(6)
C3 C4 F1 118.8(7)
C5 C4 F1 118.4(6)
C4 C5 C6 118.4(6)
C1 C6 C5 120.7(6)
C8 C7 C12 119.6(5)
C8 C7 Sb1 120.2(4)
C12 C7 Sb1 120.1(4)
C9 C8 C7 120.2(5)
C10 C9 C8 118.4(5)
F2 C10 C11 118.6(6)
F2 C10 C9 118.2(6)
C11 C10 C9 123.2(6)
C10 C11 C12 118.1(5)
C11 C12 C7 120.5(5)
C14 C13 C18 119.1(5)
C14 C13 Sb1 122.4(4)
C18 C13 Sb1 118.5(4)
C13 C14 C15 121.1(5)
C16 C15 C14 118.5(6)
C17 C16 C15 122.1(6)
C17 C16 F3 119.0(6)
C15 C16 F3 118.9(6)
C16 C17 C18 119.7(6)
C13 C18 C17 119.5(5)
C20 C19 C24 117.6(5)
C20 C19 Sb2 120.9(4)
C24 C19 Sb2 121.5(4)
C19 C20 C21 121.2(5)
C22 C21 C20 118.3(5)
C23 C22 C21 123.1(6)
C23 C22 F4 118.4(6)
C21 C22 F4 118.5(6)
C22 C23 C24 117.9(5)
C23 C24 C19 122.0(5)
C26 C25 C30 119.8(5)
C26 C25 Sb2 121.2(4)
C30 C25 Sb2 118.9(4)
C25 C26 C27 119.7(6)
C28 C27 C26 118.7(6)
C27 C28 F5 119.0(6)
C27 C28 C29 123.2(6)
F5 C28 C29 117.8(6)
C28 C29 C30 117.7(6)
C29 C30 C25 120.8(5)
C36 C31 C32 118.6(5)
C36 C31 Sb2 121.3(4)
C32 C31 Sb2 120.1(5)
C31 C32 C33 120.9(7)
C34 C33 C32 118.0(7)
C35 C34 C33 123.3(7)
C35 C34 F6 117.9(9)
C33 C34 F6 118.8(8)
C34 C35 C36 118.4(7)
C31 C36 C35 120.8(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Sb1 C13 2.099(5)
Sb1 C7 2.120(5)
Sb1 C1 2.123(5)
Sb1 Cl1 2.4604(13)
Sb1 Cl2 2.4638(12)
Sb2 C19 2.102(5)
Sb2 C25 2.105(5)
Sb2 C31 2.123(5)
Sb2 Cl4 2.4546(13)
Sb2 Cl3 2.4577(13)
F1 C4 1.353(6)
F2 C10 1.354(6)
F3 C16 1.350(6)
F4 C22 1.361(6)
F5 C28 1.357(7)
F6 C34 1.361(7)
C1 C2 1.361(7)
C1 C6 1.379(6)
C2 C3 1.397(7)
C3 C4 1.340(8)
C4 C5 1.352(8)
C5 C6 1.386(7)
C7 C8 1.381(6)
C7 C12 1.384(6)
C8 C9 1.380(7)
C9 C10 1.368(7)
C10 C11 1.358(7)
C11 C12 1.382(7)
C13 C14 1.361(7)
C13 C18 1.377(6)
C14 C15 1.383(7)
C15 C16 1.348(7)
C16 C17 1.344(8)
C17 C18 1.385(7)
C19 C20 1.370(7)
C19 C24 1.391(7)
C20 C21 1.387(7)
C21 C22 1.358(7)
C22 C23 1.348(7)
C23 C24 1.371(7)
C25 C26 1.378(7)
C25 C30 1.386(7)
C26 C27 1.391(8)
C27 C28 1.357(8)
C28 C29 1.372(8)
C29 C30 1.377(8)
C31 C36 1.355(7)
C31 C32 1.380(7)
C32 C33 1.383(8)
C33 C34 1.341(10)
C34 C35 1.339(9)
C35 C36 1.391(8)
