Bis(2,2'-bipyridyl)-1κ^2^<i>N</i>,<i>N</i>';3κ^2^<i>N</i>,<i>N</i>'-bis(4-bromo-2-formylphenolato)-1κ^2^<i>O</i>,<i>O</i>';3κ^2^<i>O</i>,<i>O</i>'-bis[μ-2-(5-bromo-2-oxidobenzylideneamino)ethanesulfonato]-1:2κ^3^<i>O</i>:<i>N</i>,<i>O</i>^2^;2:3κ^3^<i>N</i>,<i>O</i>^2^:<i>O</i>-tricopper(II) monohydrate
Zhang, Ling; Acta Crystallographica Section E 65 (2009) m552–; doi:10.1107/S1600536809014263

data_2221646
_publ_section_title
;Bis(2,2'-bipyridyl)-1\k^2^<i>N</i>,<i>N</i>';3\k^2^<i>N</i>,<i>N</i>'-bis(4-bromo-2-formylphenolato)-1\k^2^<i>O</i>,<i>O</i>';3\k^2^<i>O</i>,<i>O</i>'-bis[\m-2-(5-bromo-2-oxidobenzylideneamino)ethanesulfonato]-1:2\k^3^<i>O</i>:<i>N</i>,<i>O</i>^2^;2:3\k^3^<i>N</i>,<i>O</i>^2^:<i>O</i>-tricopper(II)
 monohydrate
;
_journal_coeditor_code           DN2446
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m552
_journal_paper_doi               10.1107/S1600536809014263
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Cu3 (C9 H8 Br N O4 S)2 (C7 H4 Br O2)2 (C10 H8 N2)2], H2 O'
_chemical_formula_moiety         'C52 H40 Br4 Cu3 N6 O12 S2, H2 O'
_chemical_formula_sum            'C52 H42 Br4 Cu3 N6 O13 S2'
_chemical_formula_weight         1533.30
_chemical_name_systematic
;
Bis(2,2'-bipyridyl)-1\k^2^<i>N</i>,<i>N</i>';3\k^2^<i>N</i>,<i>N</i>'-
bis(4-bromo-2-formylphenolato)-
1\k^2^<i>O</i>,<i>O</i>';3\k^2^<i>O</i>,<i>O</i>'-
bis[\m-2-(5-bromo-2-oxidobenzylideneamino)ethanesulfonato]-
1:2\k^3^<i>O</i>:<i>N</i>,<i>O</i>^2^;2:3\k^3^<i>N</i>,<i>O</i>^2^:<i>O</i>-
tricopper(II) monohydrate
;
_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                73.13(3)
_cell_angle_beta                 78.58(3)
_cell_angle_gamma                75.24(3)
_cell_formula_units_Z            1
_cell_length_a                   10.031(2)
_cell_length_b                   11.480(2)
_cell_length_c                   12.913(3)
_cell_measurement_reflns_used    2895
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.35
_cell_volume                     1363.6(6)
_computing_cell_refinement       'APEX2 (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'APEX2 (Bruker, 2007)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_sigmaI/netI    0.2031
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12051
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.236
_exptl_absorpt_correction_T_max  0.6767
_exptl_absorpt_correction_T_min  0.4424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             759
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.389
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.758
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         4888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.758
_refine_ls_R_factor_all          0.1763
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0382P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0993
_reflns_number_gt                1651
_reflns_number_total             4888
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2446.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2221646
_cod_database_fobs_code          2221646