<i>catena</i>-Poly[[[diaqua(3-nitrobenzoato-κ^2^<i>O</i>,<i>O</i>')erbium(III)]-di-μ-3-nitrobenzoato-κ^4^<i>O</i>:<i>O</i>'] 2,2'-diamino-4,4'-bi-1,3-thiazole]
Bing-Xin Liu; Guang-Hua Chen; Liang-Jun Zhang; Acta Crystallographica Section E 63 (2007) m2263–m2264; doi:10.1107/S1600536807037087

data_2215305
_publ_section_title
;<i>catena</i>-Poly[[[diaqua(3-nitrobenzoato-\k^2^<i>O</i>,<i>O</i>')erbium(III)]-di-\m-3-nitrobenzoato-\k^4^<i>O</i>:<i>O</i>']
 2,2'-diamino-4,4'-bi-1,3-thiazole]
;
_journal_coeditor_code           XU2305
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2263
_journal_page_last               m2264
_journal_paper_doi               10.1107/S1600536807037087
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Er (C7 H4 N O4)3 (H2 O)2], C6 H6 N4 S2'
_chemical_formula_moiety         'C21 H16 Er N3 O14, C6 H6 N4 S2'
_chemical_formula_sum            'C27 H22 Er N7 O14 S2'
_chemical_formula_weight         899.90
_chemical_name_systematic
;
catena-Poly[[[diaqua(3-nitrobenzoato-\k^2^O,O')erbium(III)]-di-\m-3-\
nitrobenzoato-\k^4^O:O'] 2,2'-diamino-4,4'-bi-1,3-thiazole]
;
_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           SHELXL-97
_cell_angle_alpha                68.1480(10)
_cell_angle_beta                 86.3520(10)
_cell_angle_gamma                75.5530(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6739(7)
_cell_length_b                   12.9930(10)
_cell_length_c                   14.5927(11)
_cell_measurement_reflns_used    5670
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     1647.7(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       \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  0.022
_diffrn_reflns_av_sigmaI/netI    0.046
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8623
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.753
_exptl_absorpt_correction_T_max  0.680
_exptl_absorpt_correction_T_min  0.560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             890
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.73
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5731
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.038
_refine_ls_R_factor_gt           0.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0253P)^2^+0.8606P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.064
_refine_ls_wR_factor_ref         0.066
_reflns_number_gt                5127
_reflns_number_total             5731
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2305.cif
_cod_data_source_block           I
_cod_database_code               2215305
_cod_database_fobs_code          2215305