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_7032141
_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 Br2 N4 O2 Zn'
_chemical_formula_sum            'C12 H24 Br2 N4 O2 Zn'
_chemical_formula_weight         481.54
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2013-12-05
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Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4720)
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_cell_length_c                   9.7944(2)
_cell_measurement_reflns_used    3988
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.7230
_cell_measurement_theta_min      2.9800
_cell_volume                     1801.71(7)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_diffrn_orient_matrix_UB_13      -0.0280655000
_diffrn_orient_matrix_UB_21      0.0520642000
_diffrn_orient_matrix_UB_22      -0.0257332000
_diffrn_orient_matrix_UB_23      0.0054017000
_diffrn_orient_matrix_UB_31      -0.0162428000
_diffrn_orient_matrix_UB_32      -0.0105368000
_diffrn_orient_matrix_UB_33      0.0666450000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_number            10704
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_diffrn_reflns_theta_full        27.496
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         2.990
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.807
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65699
_exptl_absorpt_correction_type   multi-scan
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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    1.775
_exptl_crystal_description       prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         4014
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_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0201P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0609
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3291
_reflns_number_total             4014
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt01812e2.cif
_cod_data_source_block           sas_68
_cod_depositor_comments
'Adding full bibliography for 7032128--7032141.cif.'
_cod_database_code               7032141
_shelxl_version_number           2013-4
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C1(H1A,H1B), C9(H9A,H9B), C10(H10A,H10B), C13(H13A,H13B),
 C12(H12A,H12B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C7(H7A,H7B)
2.b X=CH2 refined with riding coordinates:
 N11(H11A,H11B), N2(H2A,H2B)
;