<i>catena</i>-Poly[[[tetrakis(μ-2-butenoato)dicopper(II)]-μ-2-butenoato-[diaqua(2-butenoato)holmium(III)]-di-μ-2-butenoato-[diaqua(2-butenoato)holmium(III)]-μ-2-butenoato] trihydrate]
Perec, Mireille; Garland, Maria Teresa; Baggio, Ricardo; Acta Crystallographica Section E 64 (2008) m1463–m1464; doi:10.1107/S1600536808034296

data_2219872
_publ_section_title
;<i>catena</i>-Poly[[[tetrakis(\m-2-butenoato)dicopper(II)]-\m-2-butenoato-[diaqua(2-butenoato)holmium(III)]-di-\m-2-butenoato-[diaqua(2-butenoato)holmium(III)]-\m-2-butenoato]
 trihydrate]
;
_journal_coeditor_code           HB2821
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1463
_journal_page_last               m1464
_journal_paper_doi               10.1107/S1600536808034296
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu2 Ho2 (C4 H5 O2)10 (H2 O)4], 3H2 O'
_chemical_formula_moiety         'C40 H58 Cu2 Ho2 O24, 3(H2 O)'
_chemical_formula_sum            'C40 H64 Cu2 Ho2 O27'
_chemical_formula_weight         1433.85
_chemical_name_systematic
;
catena-Poly[[[tetrakis(\m-2-butenoato)dicopper(II)]-\m-2-butenoato-
[diaqua(2-butenoato)holmium(III)]-di-\m-2-butenoato-
[diaqua(2-butenoato)holmium(III)]-\m-2-butenoato] trihydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.152(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8856(17)
_cell_length_b                   22.078(3)
_cell_length_c                   19.846(3)
_cell_measurement_reflns_used    7221
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.75
_cell_measurement_theta_min      2.14
_cell_volume                     5813.5(14)
_computing_cell_refinement       'SAINT-NT (Bruker, 2002)'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        'SAINT-NT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek (2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.905
_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  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34338
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         1.79
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.491
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; (Bruker, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.231
_refine_diff_density_min         -1.024
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         12977
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0296P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                9482
_reflns_number_total             12977
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2821.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2219872
_cod_database_fobs_code          2219872