Poly[[aqua(μ~2~-oxalato)(μ~2~-2-oxidopyridinium-3-carboxylato)holmium(III)] monohydrate]
Zhu, Hui-Lan; Lai, Hui-Ling; Han, Lu; Luo, Yi-Fan; Zeng, Rong-Hua; Acta Crystallographica Section E 65 (2009) m1217–m1218; doi:10.1107/S1600536809036344

data_2223432
_publ_section_title
;Poly[[aqua(\m~2~-oxalato)(\m~2~-2-oxidopyridinium-3-carboxylato)holmium(III)]
 monohydrate]
;
_journal_coeditor_code           HY2226
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1217
_journal_page_last               m1218
_journal_paper_doi               10.1107/S1600536809036344
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ho (C2 O4) (C6 H4 N O3) (H2 O)] , H2 O'
_chemical_formula_moiety         'C8 H6 Ho N O8 , H2 O'
_chemical_formula_sum            'C8 H8 Ho N O9'
_chemical_formula_weight         427.08
_chemical_name_systematic
;
Poly[[aqua(\m~2~-oxalato)(\m~2~-2-oxidopyridinium-3-carboxylato)holmium(III)]
monohydrate]
;
_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                71.810(2)
_cell_angle_beta                 78.862(2)
_cell_angle_gamma                80.359(2)
_cell_formula_units_Z            2
_cell_length_a                   6.5391(11)
_cell_length_b                   9.5305(16)
_cell_length_c                   9.7391(16)
_cell_measurement_reflns_used    2285
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.23
_cell_volume                     562.01(16)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2884
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.23
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.085
_exptl_absorpt_correction_T_max  0.3788
_exptl_absorpt_correction_T_min  0.3315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.745
_refine_diff_density_min         -2.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         1983
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0695P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0898
_reflns_number_gt                1862
_reflns_number_total             1983
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2226.cif
_cod_data_source_block           I
_cod_database_code               2223432
_cod_database_fobs_code          2223432