Novel (cyanamide)Zn(II) complexes and zinc(ii)-mediated hydration of the cyanamide ligands.
Smirnov, Andrey S.; Butukhanova, Ekaterina S.; Bokach, Nadezhda A.; Starova, Galina L.; Gurzhiy, Vladislav V.; Kuznetsov, Maxim L.; Kukushkin, Vadim Yu; Dalton transactions (Cambridge, England : 2003) 43 (2014) 15798–15811; doi:10.1039/c4dt01812e

data_7032140
_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         'C12 H24 Cl2 N4 O2 Zn'
_chemical_formula_sum            'C12 H24 Cl2 N4 O2 Zn'
_chemical_formula_weight         392.62
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-05-20
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_cell_angle_alpha                88.738(7)
_cell_angle_beta                 88.449(7)
_cell_angle_gamma                61.132(11)
_cell_formula_units_Z            2
_cell_length_a                   9.6999(11)
_cell_length_b                   9.9427(11)
_cell_length_c                   10.1598(7)
_cell_measurement_reflns_used    2272
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.9870
_cell_measurement_theta_min      4.3540
_cell_volume                     857.72(17)
_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
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3829
_diffrn_measured_fraction_theta_full 0.9011
_diffrn_measured_fraction_theta_max 0.9485
_diffrn_measurement_details
;
  1 omega  -42.00   29.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.1287   38.0000 -180.0000 71

  2 omega -126.00  -14.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.1287    0.0000    0.0000 112

  3 omega   66.00  119.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.1287 -178.0000  -60.0000 53

  4 omega   39.00   90.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  -30.0000 51

  5 omega   37.00  147.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000  150.0000 110

  6 omega  122.00  147.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000  120.0000 25

  7 omega   36.00   84.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  -90.0000 48

  8 omega   29.00   68.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000   90.0000 39

  9 omega  142.00  172.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000 -180.0000 30

 10 omega  101.00  128.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  -30.0000 27

 11 omega  146.00  171.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  -30.0000 25

 12 omega   55.00   90.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000  120.0000 35

 13 omega   46.00   89.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -150.0000 43

 14 omega   88.00  122.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000 -120.0000 34

 15 omega   83.00  108.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -180.0000 25

 16 omega  115.00  174.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   99.0000 -124.0000 59

 17 omega   70.00  128.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000 -120.0000 58

 18 omega  141.00  170.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000 -120.0000 29

 19 omega  131.00  158.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000 -150.0000 27

 20 omega   65.00  115.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  -30.0000 50

 21 omega -114.00  -25.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.1287  -38.0000 -180.0000 89

 22 omega  -67.00   -5.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.1287  -19.0000   60.0000 62

 23 omega  103.00  128.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.1287  178.0000  150.0000 25

 24 omega   39.00   66.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -53.0000  102.3406 27

 25 omega   40.00   67.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  -90.0000 27

 26 omega   90.00  115.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  -90.0000 25

 27 omega   57.00   83.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000 -150.0000 26

 28 omega   85.00  110.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000  -30.0000 25

 29 omega   84.00  112.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -15.0000   60.0000 28

 30 omega  121.00  148.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000 -150.0000 27

 31 omega   38.00   65.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000   30.0000 27

 32 omega   88.00  115.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000   30.0000 27

 33 omega   55.00   80.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -180.0000 25

 34 omega   35.00   61.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000 -180.0000 26

 35 omega   52.00   86.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000    0.0000 34

 36 omega   80.00  107.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -53.0000  102.3406 27

 37 omega   75.00  102.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000 -180.0000 27

 38 omega   37.00   69.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -15.0000   60.0000 32

 39 omega   54.00   90.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -37.0000  130.8288 36

 40 omega  122.00  174.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -15.0000   60.0000 52

 41 omega   73.00   98.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  150.0000 25

 42 omega   58.00   84.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000    0.0000 26

 43 omega   99.00  164.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000    0.0000 65

 44 omega  102.00  129.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000 -150.0000 27

 45 omega   55.00   82.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -15.0000 -180.0000 27

 46 omega   76.00  119.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -119.0000  114.4801 43

 47 omega  -69.00  -34.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.1287  178.0000 -120.0000 35

 48 omega -128.00 -103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.1287  178.0000 -120.0000 25

 49 omega   30.00   57.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.1287  -57.0000 -180.0000 27

 50 omega  -31.00  -11.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.1287  -57.0000 -180.0000 20
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0903059000
_diffrn_orient_matrix_UB_12      0.1667790000
_diffrn_orient_matrix_UB_13      0.0487412000
_diffrn_orient_matrix_UB_21      0.1545046000
_diffrn_orient_matrix_UB_22      0.0084484000
_diffrn_orient_matrix_UB_23      -0.0022379000
_diffrn_orient_matrix_UB_31      -0.0294600000
_diffrn_orient_matrix_UB_32      0.0583938000
_diffrn_orient_matrix_UB_33      -0.1436507000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_unetI/netI     0.0850
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8757
_diffrn_reflns_theta_full        71.50
_diffrn_reflns_theta_max         71.50
_diffrn_reflns_theta_min         4.35
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.935
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76051
_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_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3206
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0830P)^2^+0.4240P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1601
_reflns_number_gt                2453
_reflns_number_total             3206
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01812e2.cif
_cod_data_source_block           but140
_cod_depositor_comments
'Adding full bibliography for 7032128--7032141.cif.'
_cod_original_cell_volume        857.73(15)
_cod_database_code               7032140
_chemical_oxdiff_formula         'zn1 cl2 c6 n3 o2 h12'
_reflns_odcompleteness_completeness 90.11
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.95