Bis(benzene-1,2-diamine-κ^2^<i>N</i>,<i>N</i>')(sulfato-κ<i>O</i>)copper(II) monohydrate
Djebli, Yacine; Boufas, Sihem; Bencharif, Leila; Roisnel, Thierry; Bencharif, Mustafa; Acta Crystallographica Section E 68 (2012) m1411–m1412; doi:10.1107/S1600536812041967

data_2236700
_publ_section_title
;
 Bis(benzene-1,2-diamine-\k^2^<i>N</i>,<i>N</i>')(sulfato-\k<i>O</i>)copper(II)
 monohydrate
;
_journal_coeditor_code           WM2682
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1411
_journal_page_last               m1412
_journal_paper_doi               10.1107/S1600536812041967
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (S O4) (C6 H8 N2)2] , H2 O'
_chemical_formula_moiety         'C12 H16 Cu N4 O4 S, H2 0'
_chemical_formula_sum            'C12 H18 Cu N4 O5 S'
_chemical_formula_weight         393.90
_chemical_name_systematic
;
Bis(benzene-1,2-diamine-\k^2^<i>N</i>,<i>N</i>')(sulfato-\k<i>O</i>)copper(II)
monohydrate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.6794(4)
_cell_length_b                   7.5317(2)
_cell_length_c                   21.9757(5)
_cell_measurement_reflns_used    102968
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.91
_cell_volume                     3091.71(13)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'EvalCCD (Duisenberg <i>et al.</i>, 2003)'
_computing_molecular_graphics    'ORTEPIII (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf Nonius FR590'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            42067
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.579
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SORTAV</i>; Blessing, 1995)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.288
_refine_diff_density_min         -0.642
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3555
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.047
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+5.6842P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                2957
_reflns_number_total             3555
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2682.cif
_cod_data_source_block           I
_cod_database_code               2236700
_cod_database_fobs_code          2236700