Poly[diaquabis[μ-1-hydroxy-2-(imidazol-3-ium-1-yl)ethane-1,1-diyldiphosphonato]tricopper(II)]
Li, Yaping; Sun, Dajun; Zang, Hu; Han, Liying; Su, Guanfang; Acta Crystallographica Section E 66 (2010) m1576–; doi:10.1107/S1600536810046398

data_2228403
_publ_section_title
;
 Poly[diaquabis[\m-1-hydroxy-2-(imidazol-3-ium-1-yl)ethane-1,1-diyldiphosphonato]tricopper(II)]
;
_journal_coeditor_code           HY2377
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1576
_journal_paper_doi               10.1107/S1600536810046398
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu3 (C5 H7 N2 O7 P2)2 (H2 O)2]'
_chemical_formula_moiety         'C10 H18 Cu3 N4 O16 P4'
_chemical_formula_sum            'C10 H18 Cu3 N4 O16 P4'
_chemical_formula_weight         764.81
_chemical_name_systematic
;
Poly[diaquabis[\m-1-hydroxy-2-(imidazol-3-ium-1-yl)ethane-1,1-
diyldiphosphonato]tricopper(II)]
;
_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                104.747(2)
_cell_angle_beta                 107.658(2)
_cell_angle_gamma                101.484(2)
_cell_formula_units_Z            1
_cell_length_a                   7.4167(9)
_cell_length_b                   8.1502(10)
_cell_length_c                   9.5228(12)
_cell_measurement_reflns_used    1973
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      1.88
_cell_volume                     506.03(11)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX CCD'
_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  0.0116
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2771
_diffrn_reflns_theta_full        26.10
_diffrn_reflns_theta_max         26.10
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    3.538
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             381
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.683
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         1973
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0274
_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^)+(0.0390P)^2^+0.8352P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0729
_reflns_number_gt                1729
_reflns_number_total             1973
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2377.cif
_cod_data_source_block           I
_cod_database_code               2228403
_cod_database_fobs_code          2228403