(2,2'-Bipyridine-κ^2^<i>N</i>,<i>N</i>')hydroxido[<i>N</i>-(4-tolylsulfonyl)alaninato-κ^2^<i>N</i>,<i>O</i>^1^]copper(II) hemihydrate
Huang, Miao-Ling; Acta Crystallographica Section E 66 (2010) m1312–; doi:10.1107/S1600536810037529

data_2227650
_publ_section_title
;
 (2,2'-Bipyridine-\k^2^<i>N</i>,<i>N</i>')hydroxido[<i>N</i>-(4-tolylsulfonyl)alaninato-\k^2^<i>N</i>,<i>O</i>^1^]copper(II)
 hemihydrate
;
_journal_coeditor_code           IM2227
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1312
_journal_paper_doi               10.1107/S1600536810037529
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Cu (C10 H12 N O4 S) (O H) (C10 H8 N2)] , 0.5H2 O'
_chemical_formula_moiety         '2(C20 H21 Cu N3 O5 S), H2 O'
_chemical_formula_sum            'C40 H44 Cu2 N6 O11 S2'
_chemical_formula_weight         976.01
_chemical_name_systematic
;
(2,2'-Bipyridine-\k^2^<i>N</i>,<i>N</i>')hydroidxo[<i>N</i>-(4-
tolylsulfonyl)alaninato-\k^2^<i>N</i>,<i>O</i>^1^]copper(II) hemihydrate
;
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.484(8)
_cell_angle_beta                 95.034(6)
_cell_angle_gamma                99.656(5)
_cell_formula_units_Z            1
_cell_length_a                   7.7246(13)
_cell_length_b                   8.3637(14)
_cell_length_c                   16.908(3)
_cell_measurement_reflns_used    1327
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.17
_cell_measurement_theta_min      2.11
_cell_volume                     1038.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9560
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    1.193
_exptl_absorpt_correction_T_max  0.7963
_exptl_absorpt_correction_T_min  0.7467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.607
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0503
_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^)+(0.056P)^2^+0.9038P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                3422
_reflns_number_total             4072
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            im2227.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P -1   '
_cod_database_code               2227650
_cod_database_fobs_code          2227650