Poly[[di-μ~3~-acetato-di-μ~2~-aqua-diaqua-di-μ~3~-hydroxo-tricopper(II)] naphthalene-1,5-disulfonate]
Kong, Li-Li; Gao, Shan; Huo, Li-Hua; Zhao, Hui; Acta Crystallographica Section C 62 (2006) m632–m634; doi:10.1107/S0108270106046944

data_2015712
_publ_section_title
;
 Poly[[di-\m~3~-acetato-di-\m~2~-aqua-diaqua-di-\m~3~-hydroxo-tricopper(II)]
 naphthalene-1,5-disulfonate]
;
_journal_coeditor_code           SQ3048
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m632
_journal_page_last               m634
_journal_paper_doi               10.1107/S0108270106046944
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Cu3 (C2 H3 O2)2 (O H)2 (H2 O)4] (C10 H6 O6 S2)'
_chemical_formula_moiety         'C4 H16 Cu3 O10 +, C10 H6 O6 S2 -'
_chemical_formula_sum            'C14 H22 Cu3 O16 S2'
_chemical_formula_weight         701.06
_chemical_name_systematic
;
Poly[[di-\m~3~-acetato-di-\m~2~-aqua-diaqua-di-\m~3~-hydroxo-tricopper(II)]
1,5-naphthalenedisulfonate]
;
_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                86.31(3)
_cell_angle_beta                 77.38(3)
_cell_angle_gamma                77.56(3)
_cell_formula_units_Z            1
_cell_length_a                   5.6035(11)
_cell_length_b                   8.9812(18)
_cell_length_c                   12.119(2)
_cell_measurement_reflns_used    5461
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.46
_cell_volume                     581.1(2)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \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  0.0116
_diffrn_reflns_av_sigmaI/netI    0.0146
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5778
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.45
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.977
_exptl_absorpt_correction_T_max  0.584
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.003
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             353
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2638
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0193
_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^)+(0.0277P)^2^+0.3053P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0528
_reflns_number_gt                2481
_reflns_number_total             2638
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3048.cif
_cod_data_source_block           I
_cod_database_code               2015712
_cod_database_fobs_code          2015712