#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:08:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180027 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/21/7032136.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_7032136
loop_
_publ_author_name
'Smirnov, Andrey S.'
'Butukhanova, Ekaterina S.'
'Bokach, Nadezhda A.'
'Starova, Galina L.'
'Gurzhiy, Vladislav V.'
'Kuznetsov, Maxim L.'
'Kukushkin, Vadim Yu'
_publ_section_title
;
 Novel (cyanamide)Zn(II) complexes and zinc(ii)-mediated hydration of the
 cyanamide ligands.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15798
_journal_page_last               15811
_journal_paper_doi               10.1039/c4dt01812e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C8 H12 F6 N4 O6 S2 Zn'
_chemical_formula_sum            'C8 H12 F6 N4 O6 S2 Zn'
_chemical_formula_weight         503.71
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2014-01-28
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_cell_angle_alpha                98.656(7)
_cell_angle_beta                 113.153(7)
_cell_angle_gamma                92.342(6)
_cell_formula_units_Z            2
_cell_length_a                   9.3213(6)
_cell_length_b                   9.5366(7)
_cell_length_c                   11.0391(10)
_cell_measurement_reflns_used    2874
_cell_measurement_temperature    99.99(16)
_cell_measurement_theta_max      27.9440
_cell_measurement_theta_min      3.3200
_cell_volume                     886.57(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      99.99(16)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0134996000
_diffrn_orient_matrix_UB_12      0.0675238000
_diffrn_orient_matrix_UB_13      -0.0193652000
_diffrn_orient_matrix_UB_21      -0.0241555000
_diffrn_orient_matrix_UB_22      -0.0325811000
_diffrn_orient_matrix_UB_23      -0.0680898000
_diffrn_orient_matrix_UB_31      -0.0785337000
_diffrn_orient_matrix_UB_32      -0.0104191000
_diffrn_orient_matrix_UB_33      -0.0061870000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8380
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.695
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.716
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'translucent colorless'
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_description       prism
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3941
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0370P)²+0.1280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0907
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3152
_reflns_number_total             3941
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt01812e2.cif
_cod_data_source_block           sas_but_107
_cod_depositor_comments
'Adding full bibliography for 7032128--7032141.cif.'
_cod_original_cell_volume        886.56(13)
_cod_database_code               7032136
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2013-4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C2A(H2AA,H2AB,H2AC), C3(H3A,H3B,H3C), C3A(H3AA,H3AB,H3AC)
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.5000 0.5000 0.5000 0.01224(12) Uani 1 2 d S T P
Zn1A Zn 0.5000 0.0000 0.5000 0.01356(13) Uani 1 2 d S T P
S1 S 0.45087(8) 0.71119(8) 0.26836(7) 0.01404(17) Uani 1 1 d . . .
S1A S 0.23186(8) 0.21402(8) 0.34868(7) 0.01355(16) Uani 1 1 d . . .
F1 F 0.1714(2) 0.5661(2) 0.16792(19) 0.0302(5) Uani 1 1 d . . .
F1A F 0.26656(19) 0.0662(2) 0.14329(18) 0.0257(4) Uani 1 1 d . . .
F2 F 0.2035(2) 0.7147(2) 0.04990(19) 0.0324(5) Uani 1 1 d . . .
F2A F 0.0431(2) 0.0204(2) 0.15022(19) 0.0293(5) Uani 1 1 d . . .
F3 F 0.3079(2) 0.5183(2) 0.05256(19) 0.0315(5) Uani 1 1 d . . .
F3A F 0.0954(2) 0.2154(2) 0.09300(19) 0.0338(5) Uani 1 1 d . . .
O1 O 0.5132(2) 0.5962(2) 0.3397(2) 0.0158(4) Uani 1 1 d . . .
O1A O 0.3553(2) 0.3176(2) 0.3556(2) 0.0148(4) Uani 1 1 d . . .
O2 O 0.3898(2) 0.8158(2) 0.3397(2) 0.0157(4) Uani 1 1 d . . .
O2A O 0.2894(2) 0.1003(2) 0.4228(2) 0.0161(4) Uani 1 1 d . . .
O3 O 0.5455(2) 0.7656(2) 0.2071(2) 0.0211(5) Uani 1 1 d . . .
O3A O 0.0992(2) 0.2706(2) 0.3644(2) 0.0203(5) Uani 1 1 d . . .
N1 N 0.3017(3) 0.5868(3) 0.4896(3) 0.0152(5) Uani 1 1 d . . .
N1A N 0.5926(3) 0.0831(3) 0.3867(3) 0.0155(5) Uani 1 1 d . . .
N2 N 0.0394(3) 0.6657(3) 0.3937(3) 0.0190(6) Uani 1 1 d . . .
N2A N 0.6088(3) 0.1518(3) 0.1872(3) 0.0208(6) Uani 1 1 d . . .
C1 C 0.1799(3) 0.6245(3) 0.4432(3) 0.0139(6) Uani 1 1 d . . .
C1A C 0.6005(3) 0.1149(3) 0.2939(3) 0.0154(6) Uani 1 1 d . . .
C2 C 0.0180(4) 0.8149(4) 0.3836(4) 0.0329(9) Uani 1 1 d . . .
H2A H 0.1172 0.8724 0.4310 0.049 Uiso 1 1 calc GR . .
H2B H -0.0540 0.8460 0.4221 0.049 Uiso 1 1 calc GR . .
H2C H -0.0232 0.8245 0.2911 0.049 Uiso 1 1 calc GR . .
C2A C 0.7016(4) 0.0764(4) 0.1254(4) 0.0380(10) Uani 1 1 d . . .
H2AA H 0.8016 0.1311 0.1532 0.057 Uiso 1 1 calc GR . .
H2AB H 0.6476 0.0631 0.0297 0.057 Uiso 1 1 calc GR . .
H2AC H 0.7172 -0.0149 0.1524 0.057 Uiso 1 1 calc GR . .
C3 C -0.0981(3) 0.5600(3) 0.3258(3) 0.0233(7) Uani 1 1 d . . .
H3A H -0.1382 0.5581 0.2310 0.035 Uiso 1 1 calc GR . .
H3B H -0.1776 0.5850 0.3576 0.035 Uiso 1 1 calc GR . .
H3C H -0.0691 0.4676 0.3441 0.035 Uiso 1 1 calc GR . .
C3A C 0.5524(4) 0.2854(3) 0.1458(3) 0.0240(7) Uani 1 1 d . . .
H3AA H 0.4950 0.3240 0.1963 0.036 Uiso 1 1 calc GR . .
H3AB H 0.4850 0.2671 0.0521 0.036 Uiso 1 1 calc GR . .
H3AC H 0.6403 0.3526 0.1620 0.036 Uiso 1 1 calc GR . .
C4 C 0.2726(4) 0.6227(3) 0.1280(3) 0.0210(7) Uani 1 1 d . . .
C14 C 0.1551(3) 0.1238(3) 0.1744(3) 0.0178(6) Uani 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
O1 Zn1 O1 180.0 2_666 .
O1 Zn1 O1A 90.15(7) . 2_666
O1 Zn1 O1A 89.85(7) 2_666 2_666
O1 Zn1 O1A 90.15(7) 2_666 .
O1 Zn1 O1A 89.85(7) . .
O1A Zn1 O1A 180.00(11) . 2_666
N1 Zn1 O1 93.23(8) 2_666 2_666
N1 Zn1 O1 86.77(8) . 2_666
N1 Zn1 O1 93.23(8) . .
N1 Zn1 O1 86.77(8) 2_666 .
N1 Zn1 O1A 91.32(9) . 2_666
N1 Zn1 O1A 91.32(9) 2_666 .
N1 Zn1 O1A 88.68(9) . .
N1 Zn1 O1A 88.68(9) 2_666 2_666
N1 Zn1 N1 180.0 2_666 .
O2 Zn1A O2 180.0 2_666 1_545
O2A Zn1A O2 90.77(8) . 2_666
O2A Zn1A O2 89.22(8) 2_656 2_666
O2A Zn1A O2 89.23(8) . 1_545
O2A Zn1A O2 90.78(8) 2_656 1_545
O2A Zn1A O2A 180.0 2_656 .
N1A Zn1A O2 90.06(9) 2_656 1_545
N1A Zn1A O2 89.94(9) . 1_545
N1A Zn1A O2 89.94(9) 2_656 2_666
N1A Zn1A O2 90.06(9) . 2_666
N1A Zn1A O2A 86.87(8) . 2_656
N1A Zn1A O2A 93.13(8) 2_656 2_656
N1A Zn1A O2A 86.87(8) 2_656 .
N1A Zn1A O2A 93.13(8) . .
N1A Zn1A N1A 180.0 2_656 .
O1 S1 C4 103.12(14) . .
O2 S1 O1 113.67(12) . .
O2 S1 C4 102.36(13) . .
O3 S1 O1 114.26(12) . .
O3 S1 O2 116.54(12) . .
O3 S1 C4 104.60(14) . .
O1A S1A C14 102.25(13) . .
O2A S1A O1A 113.96(12) . .
O2A S1A C14 103.36(13) . .
O3A S1A O1A 116.37(13) . .
O3A S1A O2A 114.19(12) . .
O3A S1A C14 104.41(13) . .
S1 O1 Zn1 139.45(12) . .
S1A O1A Zn1 135.34(12) . .
S1 O2 Zn1A 133.16(12) . 1_565
S1A O2A Zn1A 138.99(12) . .
C1 N1 Zn1 159.1(2) . .
C1A N1A Zn1A 159.1(2) . .
C1 N2 C2 121.0(3) . .
C1 N2 C3 120.2(3) . .
C2 N2 C3 118.0(2) . .
C1A N2A C2A 119.7(3) . .
C1A N2A C3A 120.4(3) . .
C2A N2A C3A 118.8(3) . .
N1 C1 N2 177.8(3) . .
N1A C1A N2A 179.6(3) . .
N2 C2 H2A 109.5 . .
N2 C2 H2B 109.5 . .
N2 C2 H2C 109.5 . .
H2A C2 H2B 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
N2A C2A H2AA 109.5 . .
N2A C2A H2AB 109.5 . .
N2A C2A H2AC 109.5 . .
H2AA C2A H2AB 109.5 . .
H2AA C2A H2AC 109.5 . .
H2AB C2A H2AC 109.5 . .
N2 C3 H3A 109.5 . .
N2 C3 H3B 109.5 . .
N2 C3 H3C 109.5 . .
H3A C3 H3B 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
N2A C3A H3AA 109.5 . .
N2A C3A H3AB 109.5 . .
N2A C3A H3AC 109.5 . .
H3AA C3A H3AB 109.5 . .
H3AA C3A H3AC 109.5 . .
H3AB C3A H3AC 109.5 . .
F1 C4 S1 112.3(2) . .
F1 C4 F2 108.8(3) . .
F1 C4 F3 107.8(3) . .
F2 C4 S1 110.3(2) . .
F2 C4 F3 107.2(3) . .
F3 C4 S1 110.3(2) . .
F1A C14 S1A 111.7(2) . .
F2A C14 S1A 110.8(2) . .
F2A C14 F1A 107.8(3) . .
F2A C14 F3A 108.3(2) . .
F3A C14 S1A 110.4(2) . .
F3A C14 F1A 107.7(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.1542(19) .
Zn1 O1 2.1542(19) 2_666
Zn1 O1A 2.161(2) 2_666
Zn1 O1A 2.161(2) .
Zn1 N1 2.026(2) .
Zn1 N1 2.026(2) 2_666
Zn1A O2 2.181(2) 2_666
Zn1A O2 2.181(2) 1_545
Zn1A O2A 2.1395(19) .
Zn1A O2A 2.1395(19) 2_656
Zn1A N1A 2.007(2) 2_656
Zn1A N1A 2.007(2) .
S1 O1 1.453(2) .
S1 O2 1.450(2) .
S1 O3 1.429(2) .
S1 C4 1.828(3) .
S1A O1A 1.4557(19) .
S1A O2A 1.450(2) .
S1A O3A 1.430(2) .
S1A C14 1.823(3) .
F1 C4 1.317(3) .
F1A C14 1.330(3) .
F2 C4 1.328(3) .
F2A C14 1.324(3) .
F3 C4 1.336(4) .
F3A C14 1.328(3) .
O2 Zn1A 2.181(2) 1_565
N1 C1 1.146(4) .
N1A C1A 1.140(4) .
N2 C1 1.308(4) .
N2 C2 1.460(4) .
N2 C3 1.460(4) .
N2A C1A 1.308(4) .
N2A C2A 1.449(4) .
N2A C3A 1.466(4) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C2A H2AA 0.9600 .
C2A H2AB 0.9600 .
C2A H2AC 0.9600 .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C3A H3AA 0.9600 .
C3A H3AB 0.9600 .
C3A H3AC 0.9600 .
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_4
O1 S1 O2 Zn1A 81.84(18) 1_565
O1 S1 C4 F1 60.3(2) .
O1 S1 C4 F2 -178.2(2) .
O1 S1 C4 F3 -60.0(2) .
O1A S1A O2A Zn1A -21.5(2) .
O1A S1A C14 F1A 57.6(2) .
O1A S1A C14 F2A 177.78(19) .
O1A S1A C14 F3A -62.2(2) .
O2 S1 O1 Zn1 18.6(2) .
O2 S1 C4 F1 -58.0(2) .
O2 S1 C4 F2 63.6(2) .
O2 S1 C4 F3 -178.19(19) .
O2A S1A O1A Zn1 -80.16(19) .
O2A S1A C14 F1A -61.0(2) .
O2A S1A C14 F2A 59.2(2) .
O2A S1A C14 F3A 179.17(19) .
O3 S1 O1 Zn1 155.74(17) .
O3 S1 O2 Zn1A -54.2(2) 1_565
O3 S1 C4 F1 -180.0(2) .
O3 S1 C4 F2 -58.4(2) .
O3 S1 C4 F3 59.8(2) .
O3A S1A O1A Zn1 56.0(2) .
O3A S1A O2A Zn1A -158.57(18) .
O3A S1A C14 F1A 179.2(2) .
O3A S1A C14 F2A -60.5(2) .
O3A S1A C14 F3A 59.4(2) .
C4 S1 O1 Zn1 -91.4(2) .
C4 S1 O2 Zn1A -167.69(16) 1_565
C14 S1A O1A Zn1 169.04(16) .
C14 S1A O2A Zn1A 88.7(2) .
