Diaquabis(ethylenediamine-κ^2^<i>N</i>,<i>N</i>')copper(II) bis(sulfamerazinate)
Direm, Amani; Falek, Wahiba; Pilet, Guillaume; Benali-Cherif, Nourredine; Acta Crystallographica Section E 70 (2014) m222–m223; doi:10.1107/S160053681401068X

data_2239562
_publ_section_title
;
 Diaquabis(ethylenediamine-\k^2^<i>N</i>,<i>N</i>')copper(II)
 bis(sulfamerazinate)
;
_journal_coeditor_code           NC2325
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m222
_journal_page_last               m223
_journal_paper_doi               10.1107/S160053681401068X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cu (C2 H8 N2)2 (H2 O)2] (C11 H11 N4 O2 S)2'
_chemical_formula_moiety         'C4 H20 Cu N4 O2 2+, 2(C11 H11 N4 O2 S -)'
_chemical_formula_sum            'C26 H42 Cu N12 O6 S2'
_chemical_formula_weight         746.41
_chemical_name_common
;
Diaquabis(ethylenediamine-\k^2^<i>N</i>,<i>N</i>')copper(II)
bis(sulfamerazinate)
;
_chemical_name_systematic
;
Diaquabis(ethylenediamine-\k^2^<i>N</i>,<i>N</i>')copper(II)
bis[(4-aminophenylsulfonyl)(4-methylpyrimidin-2-yl)azanide]
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                75.299(5)
_cell_angle_beta                 82.800(5)
_cell_angle_gamma                78.873(5)
_cell_formula_units_Z            1
_cell_length_a                   7.5429(4)
_cell_length_b                   8.1800(5)
_cell_length_c                   14.8434(8)
_cell_measurement_reflns_used    3709
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     866.40(9)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'GEMINI (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4738
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.281
_diffrn_reflns_theta_min         2.847
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(de Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             391
_exptl_crystal_size_max          0.413
_exptl_crystal_size_mid          0.363
_exptl_crystal_size_min          0.174
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.375
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         4020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.048
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0359P)^2^+0.4528P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.0968
_reflns_number_gt                3361
_reflns_number_total             4020
_reflns_threshold_expression     I>2\s(I)
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_cod_database_fobs_code          2239562