Poly[[tris(di-2-pyridylamine)tris(μ-5-sulfonatosalicylato)tricopper(II)] trihydrate]
Fan, Sai-Rong; Zhu, Long-Guan; Acta Crystallographica Section E 61 (2005) m174–m176; doi:10.1107/S1600536804032908

data_2204929
_publ_section_title
;
 Poly[[tris(di-2-pyridylamine)tris(\m-5-sulfonatosalicylato)tricopper(II)]
 trihydrate]
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m174
_journal_page_last               m176
_journal_paper_doi               10.1107/S1600536804032908
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu3 (C10 H9 N3)3 (C7 H3 O6 S)2] , 3H2 O'
_chemical_formula_moiety         'C44 H33 Cu3 N9 O12 S2 , 3H2 O'
_chemical_formula_sum            'C44 H39 Cu3 N9 O15 S2'
_chemical_formula_weight         1188.58
_chemical_name_systematic
;
Poly[[tris(di-2-pyridylamine)bis(\m-5-sulfonatosalicylato)tricopper(II)]
trihydrate]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 98.650(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3447(10)
_cell_length_b                   13.4618(11)
_cell_length_c                   29.910(3)
_cell_measurement_reflns_used    3596
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      53.746
_cell_measurement_theta_min      4.769
_cell_volume                     4515.9(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD 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  0.0867
_diffrn_reflns_av_sigmaI/netI    0.0802
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            13200
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.576
_exptl_absorpt_correction_T_max  0.8161
_exptl_absorpt_correction_T_min  0.5495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             2420
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4979
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0385P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                3744
_reflns_number_total             4979
_reflns_threshold_expression     I>2s\(I)
_cod_data_source_file            nc6010.cif
_cod_data_source_block           I
_cod_original_cell_volume        4516.0(7)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2204929
_cod_database_fobs_code          2204929