<i>catena</i>-Poly[[[diaqua(6-carboxypyridine-2-carboxylato)holmium(III)]-μ-pyridine-2,6-dicarboxylato] tetrahydrate]
Li, Zhongfang; Wang, Suwen; Zhang, Qian; Yu, Xianjin; Acta Crystallographica Section E 63 (2007) m2438–m2439; doi:10.1107/S1600536807041657

data_2215038
_publ_section_title
;<i>catena</i>-Poly[[[diaqua(6-carboxypyridine-2-carboxylato)holmium(III)]-\m-pyridine-2,6-dicarboxylato]
 tetrahydrate]
;
_journal_coeditor_code           BX2104
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2438
_journal_page_last               m2439
_journal_paper_doi               10.1107/S1600536807041657
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Ho (C7 H3 N O4) (C7 H4 N O4) (H2 O)2 ], 4H2 O'
_chemical_formula_moiety         'C14 H11 Ho N2 O10, 4(H2 O)'
_chemical_formula_sum            'C14 H19 Ho N2 O14'
_chemical_formula_weight         604.24
_chemical_name_systematic
;
<i>catena</i>-Poly[[[diaqua(6-carboxypyridine-2-carboxylato)holmium(III)]-\
\m-pyridine-2,6-dicarboxylato] tetrahydrate]
;
_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                 101.8920(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1227(5)
_cell_length_b                   11.2565(4)
_cell_length_c                   13.0342(5)
_cell_measurement_reflns_used    3546
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      2.33
_cell_volume                     2027.60(13)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX II 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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7113
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.979
_exptl_absorpt_correction_T_max  0.4244
_exptl_absorpt_correction_T_min  0.3535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.279
_refine_diff_density_min         -1.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         3546
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0375
_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^)+(0.098P)^2^+5.4784P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1216
_reflns_number_gt                3213
_reflns_number_total             3546
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bx2104.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               2215038
_cod_database_fobs_code          2215038