Poly[aqua(μ~3~-benzene-1,2-dicarboxylato)bis(μ~3~-hydroxido)bis(μ~2~-isonicotinato)dierbium(III) monohydrate] and the thulium analogue
Guo-Ming Wang; Hai-Lan Huang; Hui Li; Qing-Hua Zheng; Acta Crystallographica Section C 63 (2007) m531–m533; doi:10.1107/S0108270107047403

data_2016231
_publ_section_title
;Poly[aqua(\m~3~-benzene-1,2-dicarboxylato)bis(\m~3~-hydroxido)bis(\m~2~-isonicotinato)dierbium(III)
 monohydrate] and the thulium analogue
;
_journal_coeditor_code           BG3054
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m531
_journal_page_last               m533
_journal_paper_doi               10.1107/S0108270107047403
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Tm2 (C6 H4 N O2)2 (C8 H4 O4) (O H)2 (H2 O)], H2 O'
_chemical_formula_moiety         'C20 H16 N2 O11 Tm2, H2 O'
_chemical_formula_sum            'C20 H18 N2 O12 Tm2'
_chemical_formula_weight         816.22
_chemical_name_systematic
;
Poly[aqua(\m~3~-benzene-1,2-dicarboxylato-\k^4^O,O':O':O'')bis(\m~3~-\
hydroxido)bis(\m~2~-isonicotinato-\k^2^O:O')thulium(III) monohydrate
;
_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                 100.700(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2434(2)
_cell_length_b                   24.2180(6)
_cell_length_c                   13.3606(4)
_cell_measurement_reflns_used    18502
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      1.68
_cell_volume                     2302.97(11)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT  (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  'SHELXTL  (Bruker, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Siemems SMART 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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18502
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.724
_exptl_absorpt_correction_T_max  0.5770
_exptl_absorpt_correction_T_min  0.3730
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    2.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.114
_refine_diff_density_min         -1.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4754
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0252
_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^)+(0.0276P)^2^+4.1831P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0600
_reflns_number_gt                4602
_reflns_number_total             4754
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg3054.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      p21/c
_cod_database_code               2016231