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_2017818
_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          '[Cu (C4 H4 N1 O4 S1)2 (C6 H14 N2)2]'
_chemical_formula_moiety         'C20 H36 Cu N6 O8 S2'
_chemical_formula_sum            'C20 H36 Cu N6 O8 S2'
_chemical_formula_weight         616.21
_chemical_name_systematic
;
<i>trans</i>-bis(<i>trans</i>-cyclohexane-1,2-diamine)bis(6-methyl-2,2,4-
trioxo-3,4-dihydro-1,2,3-oxathiazin-3-ido)copper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.716(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.3878(2)
_cell_length_b                   22.2436(9)
_cell_length_c                   8.6550(3)
_cell_measurement_reflns_used    13464
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.47
_cell_measurement_theta_min      1.83
_cell_volume                     1419.30(8)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13462
_diffrn_reflns_theta_full        27.95
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_T_max  0.7476
_exptl_absorpt_correction_T_min  0.6263
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism.
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.535
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         3391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0590P)^2^+0.4200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1077
_reflns_number_gt                2964
_reflns_number_total             3391
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga3156.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2017818
_cod_database_fobs_code          2017818