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_7032136
_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
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2014-01-28
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Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
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_cell_formula_units_Z            2
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_cell_length_c                   11.0391(10)
_cell_measurement_reflns_used    2874
_cell_measurement_temperature    99.99(16)
_cell_measurement_theta_max      27.9440
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
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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)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
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_diffrn_ambient_temperature      99.99(16)
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_diffrn_orient_matrix_UB_11      -0.0134996000
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_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
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_diffrn_reflns_limit_h_max       12
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_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
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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    1.887
_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/[\s^2^(Fo^2^)+(0.0370P)^2^+0.1280P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_shelxl_version_number           2013-4
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
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_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)
;