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_7032138
_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         'C6 H16 Cl2 N4 O2 Zn'
_chemical_formula_sum            'C6 H16 Cl2 N4 O2 Zn'
_chemical_formula_weight         312.50
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.2455(7)
_cell_length_b                   10.3779(9)
_cell_length_c                   18.5884(11)
_cell_measurement_reflns_used    2631
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.9070
_cell_measurement_theta_min      4.7570
_cell_volume                     2555.2(3)
_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    'J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 10.3829
_diffrn_measured_fraction_theta_full 0.9565
_diffrn_measured_fraction_theta_max 0.9565
_diffrn_measurement_details
;
  1 omega -105.00  -79.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787 -131.0000   12.0000 26

  2 omega -114.00  -67.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787 -140.0000 -161.0000 47

  3 omega  -44.00    0.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   38.0000  -60.0000 44

  4 omega  -48.00   31.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   38.0000 -150.0000 79

  5 omega   35.00   61.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000    0.0000 26

  6 omega   49.00   75.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   30.0000 26

  7 omega   40.00   87.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  120.0000 47

  8 omega   43.00   69.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000    0.0000 26

  9 omega   74.00  109.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000   60.0000 35

 10 omega  108.00  146.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000    0.0000 38

 11 omega   35.00   63.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   90.0000 28

 12 omega   98.00  143.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000 -150.0000 45

 13 omega  109.00  138.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000   90.0000 29

 14 omega   45.00   89.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000 -150.0000 44

 15 omega   42.00   67.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000   60.0000 25

 16 omega   54.00   84.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -120.0000 30

 17 omega  148.00  177.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000  -90.0000 29
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0624290000
_diffrn_orient_matrix_UB_12      0.0992596000
_diffrn_orient_matrix_UB_13      -0.0425331000
_diffrn_orient_matrix_UB_21      0.0593150000
_diffrn_orient_matrix_UB_22      0.1102852000
_diffrn_orient_matrix_UB_23      0.0358021000
_diffrn_orient_matrix_UB_31      0.0780780000
_diffrn_orient_matrix_UB_32      -0.0044129000
_diffrn_orient_matrix_UB_33      -0.0615356000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8196
_diffrn_reflns_theta_full        72.49
_diffrn_reflns_theta_max         72.49
_diffrn_reflns_theta_min         4.76
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.456
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62928
_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            colorless
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0391
_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/[\s^2^(Fo^2^)+(0.0632P)^2^+0.5055P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                1967
_reflns_number_total             2447
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01812e2.cif
_cod_data_source_block           but139
_cod_depositor_comments
'Adding full bibliography for 7032128--7032141.cif.'
_cod_database_code               7032138
_chemical_oxdiff_formula         'C6 H16 o2 zn1 cl2'
_reflns_odcompleteness_completeness 91.10
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.95