<i>cis</i>-Bis(butylamine-κ<i>N</i>)bis[sulfadiazine(1{-})-κ^2^<i>N</i>,<i>N</i>']copper(II) pentahydrate
Paşaoğlu, Hümeyra; Kaştaş, Gökhan; Heren, Zerrin; Büyükgüngör, Orhan; Acta Crystallographica Section E 64 (2008) m1192–; doi:10.1107/S1600536808026457

data_2219285
_publ_section_title
;<i>cis</i>-Bis(butylamine-\k<i>N</i>)bis[sulfadiazine(1{-})-\k^2^<i>N</i>,<i>N</i>']copper(II)
 pentahydrate
;
_journal_coeditor_code           CF2216
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1192
_journal_paper_doi               10.1107/S1600536808026457
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C10 H9 N4 O2 S)2 (C4 H11 N)2], 5H2 O'
_chemical_formula_moiety         'C28 H40 Cu N10 O4 S2, 5 H2 O'
_chemical_formula_sum            'C28 H50 Cu N10 O9 S2'
_chemical_formula_weight         790.04
_chemical_name_common
;
<i>cis</i>-Bis(butylamine-\kN)bis[sulfadiazine(1-)-\k^2^N,N']copper(II)
pentahydrate
;
_chemical_name_systematic
;
<i>cis</i>-bis[4-amino-N-(pyrimidin-2-
yl)benzenesulfonamidato-\k^2^N,N']bis(butylamine-\kN)copper(II) pentahydrate}
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.623(6)
_cell_length_b                   10.342(5)
_cell_length_c                   16.250(6)
_cell_measurement_reflns_used    30097
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      1.80
_cell_volume                     3802(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>, 2006)'
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       'rotation method'
_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  0.0847
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            57960
_diffrn_reflns_theta_full        27.23
_diffrn_reflns_theta_max         27.23
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  0.8995
_exptl_absorpt_correction_T_min  0.8210
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1594
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.454
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         4235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0787P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1409
_reflns_number_gt                2098
_reflns_number_total             4235
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2216.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07
;
_cod_original_cell_volume        3802(2)
_cod_database_code               2219285