[μ~3~-<i>cis</i>-<i>N</i>-(2-Aminoethyl)-<i>N</i>'-(2-carboxylatophenyl)oxamidato(3{-})]bis(2,2'-diamino-4,4'-bi-1,3-thiazole)tetracopper(II) bis(2,4,6-trinitrophenolate)
Li, Xiao-Wen; Li, Yan-Tuan; Wu, Zhi-Yong; Jiang, Fu-Bin; Acta Crystallographica Section C 66 (2010) m218–m221; doi:10.1107/S0108270110026491

data_2017734
_publ_section_title
;
 [\m~3~-<i>cis</i>-<i>N</i>-(2-Aminoethyl)-<i>N</i>'-(2-carboxylatophenyl)oxamidato(3{-})]bis(2,2'-diamino-4,4'-bi-1,3-thiazole)tetracopper(II)
 bis(2,4,6-trinitrophenolate)
;
_journal_coeditor_code           BG3125
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m218
_journal_page_last               m221
_journal_paper_doi               10.1107/S0108270110026491
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Cu4 (C11 H10 N3 O4)2 (C6 H6 N4 S2)2] (C6 H2 N3 O7)2'
_chemical_formula_moiety         'C46 H36 Cu4 N20 O22 S4'
_chemical_formula_sum            'C46 H36 Cu4 N20 O22 S4'
_chemical_formula_weight         1603.34
_chemical_name_systematic
;
[\m~3~-<i>cis</i>-<i>N</i>-(2-Aminoethyl)-<i>N</i>'-(2-
carboxylatophenyl)oxamidato(3-)]bis(2,2'-diamino-4,4'-
bithiazole)tetracopper(II) bis(2,4,6-trinitrophenolate)
;
_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
_cell_angle_alpha                102.3670(10)
_cell_angle_beta                 98.1340(10)
_cell_angle_gamma                105.0590(10)
_cell_formula_units_Z            1
_cell_length_a                   10.5528(2)
_cell_length_b                   10.9391(2)
_cell_length_c                   13.1938(2)
_cell_measurement_reflns_used    4260
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.328
_cell_measurement_theta_min      2.216
_cell_volume                     1404.91(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics
;
XP (Siemens, 1994) and CAMERON (Watkin <i>et al.</i>,  1993)
;
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX 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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13345
_diffrn_reflns_theta_full        27.69
_diffrn_reflns_theta_max         27.69
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.744
_exptl_absorpt_correction_T_max  0.8313
_exptl_absorpt_correction_T_min  0.7799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.497
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6527
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0478P)^2^+0.7576P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                4897
_reflns_number_total             6527
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg3125.cif
_cod_data_source_block           II
_cod_database_code               2017734
_cod_database_fobs_code          2017734