Bis[4-amino-<i>N</i>-(pyrimidin-2-yl)benzenesulfonamido]diamminecopper(II): aqua or ammine ligands?
Pan, Fangfang; Kalf, Irmgard; Englert, Ulli; Acta Crystallographica Section C 69 (2013) 1221–1224; doi:10.1107/S0108270113025948

data_2019217
_publ_section_title
;
 Bis[4-amino-<i>N</i>-(pyrimidin-2-yl)benzenesulfonamido]diamminecopper(II):
 aqua or ammine ligands?
;
_journal_coeditor_code           FM3003
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1221
_journal_page_last               1224
_journal_paper_doi               10.1107/S0108270113025948
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu (C10 H9 N4 O2S)2 (N H3)2]'
_chemical_formula_moiety         'C20 H24 Cu N10 O4 S2'
_chemical_formula_sum            'C20 H24 Cu N10 O4 S2'
_chemical_formula_weight         596.15
_chemical_name_systematic
;
Bis[4-amino-<i>N</i>-(pyrimidin-2-yl)benzenesulfonamido]diamminecopper(II)
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7824(11)
_cell_length_b                   12.5795(10)
_cell_length_c                   14.1313(11)
_cell_measurement_reflns_used    2038
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      18.6491
_cell_measurement_theta_min      2.6236
_cell_volume                     2450.0(3)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Bruker D8 diffractometer with APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         'Incoatec microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21202
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    1.113
_exptl_absorpt_correction_T_max  0.8248
_exptl_absorpt_correction_T_min  0.8081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.275
_refine_ls_abs_structure_details 'Flack (1983), with 2302 Friedel pairs'
_refine_ls_abs_structure_Flack   0.009(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4910
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0269P)^2^+0.3577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                4143
_reflns_number_total             4910
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fm3003.cif
_cod_data_source_block           I_291K
_cod_database_code               2019217