Bis(2-amino-1<i>H</i>-benzimidazol-3-ium) tetrakis(μ-but-2-enoato)-κ^4^<i>O</i>:<i>O</i>';κ^3^<i>O</i>,<i>O</i>':<i>O</i>;κ^3^<i>O</i>:<i>O</i>,<i>O</i>'-bis[bis(but-2-enoato-κ^2^<i>O</i>,<i>O</i>')holmium(III)]
Atria, Ana María; Garland, Maria Teresa; Baggio, Ricardo; Acta Crystallographica Section C 68 (2012) m185–m188; doi:10.1107/S0108270112024468

data_2018523
_publ_section_title
;
 Bis(2-amino-1<i>H</i>-benzimidazol-3-ium)
 tetrakis(\m-but-2-enoato)-\k^4^<i>O</i>:<i>O</i>';\k^3^<i>O</i>,<i>O</i>':<i>O</i>;\k^3^<i>O</i>:<i>O</i>,<i>O</i>'-bis[bis(but-2-enoato-\k^2^<i>O</i>,<i>O</i>')holmium(III)]
;
_journal_coeditor_code           BM3118
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m185
_journal_page_last               m188
_journal_paper_doi               10.1107/S0108270112024468
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(C7 H8 N3)2 [Ho2 (C4 H5 O2)8]'
_chemical_formula_moiety         '2(C7 H8 N3 +), C32 H40 Ho2 O16 2-'
_chemical_formula_sum            'C46 H56 Ho2 N6 O16'
_chemical_formula_weight         1278.83
_chemical_name_systematic
;
Bis(2-amino-1<i>H</i>-benzimidazol-3-ium) tetrakis(\m-but-2-enoato)-
\k^4^<i>O</i>:<i>O</i>';\k^3^<i>O</i>,<i>O</i>':<i>O</i>;
\k^3^<i>O</i>:<i>O</i>,<i>O</i>'-bis[bis(but-2-enoato-
\k^2^<i>O</i>,<i>O</i>')holmium(III)]
;
_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           SHELXL97
_cell_angle_alpha                66.2260(10)
_cell_angle_beta                 63.6540(10)
_cell_angle_gamma                63.7000(10)
_cell_formula_units_Z            2
_cell_length_a                   14.2688(8)
_cell_length_b                   15.0608(9)
_cell_length_c                   15.7276(9)
_cell_measurement_reflns_used    9277
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.725
_cell_measurement_theta_min      2.587
_cell_volume                     2624.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21803
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         27.82
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    3.064
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in SAINT-NT; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_description       plate
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.97
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         11159
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0337P)^2^+1.0734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0696
_reflns_number_gt                9348
_reflns_number_total             11159
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm3118.cif
_cod_data_source_block           I
_cod_database_code               2018523
_cod_database_fobs_code          2018523