Structural properties of <i>trans</i>-cyclohexane-1,2-diamine complexes of copper(II) and zinc(II) acesulfamates
Şahin, Zarife Sibel; Sevindi, Fatma; İçbudak, Hasan; Işık, Şamil; Acta Crystallographica Section C 66 (2010) m314–m318; doi:10.1107/S0108270110037066

data_2017819
_publ_section_title
;
 Structural properties of <i>trans</i>-cyclohexane-1,2-diamine complexes
 of copper(II) and zinc(II) acesulfamates
;
_journal_coeditor_code           GA3156
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m314
_journal_page_last               m318
_journal_paper_doi               10.1107/S0108270110037066
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Zn (C6 H14 N2)2 (H2 O1)2](C4 H4 N O4 S)2, 2H2 O'
_chemical_formula_moiety
'C12 H32 N4 O2 Zn 2+, 2(C4 H4 N O4 S -), 2(H2 O)'
_chemical_formula_sum            'C20 H44 N6 O12 S2 Zn'
_chemical_formula_weight         690.10
_chemical_name_systematic
;
<i>trans</i>-diaquabis(cyclohexane-1,2-diamine)zinc(II) 6-methyl-2,2,4-
trioxo-3,4-dihydro-1,2,3-oxathiazin-3-ide dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                73.476(9)
_cell_angle_beta                 80.522(9)
_cell_angle_gamma                77.176(9)
_cell_formula_units_Z            1
_cell_length_a                   6.7489(8)
_cell_length_b                   8.8871(11)
_cell_length_c                   13.5562(15)
_cell_measurement_reflns_used    7159
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.50
_cell_measurement_theta_min      1.58
_cell_volume                     755.56(16)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'w scan rotation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7159
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_T_max  0.7947
_exptl_absorpt_correction_T_min  0.6458
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism.
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.357
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2971
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+0.3084P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                2618
_reflns_number_total             2971
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga3156.cif
_cod_data_source_block           II
_cod_original_cell_volume        755.56(15)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2017819
_cod_database_fobs_code          2017819