Template Synthesis of Lanthanide (Pr, Nd, Gd) Coordination Polymers with 2-Hydroxynicotinic Acid Exhibiting Ferro-/Antiferromagnetic Interaction
Na Xu; Wei Shi; Dai-Zheng Liao; Shi-Ping Yan; Peng Cheng; Inorganic Chemistry 47 (2008) 8748–8756; doi:10.1021/ic800623v

data_4305655
_publ_contact_author_address
;Department of Chemistry
Nankai University
Tianjin 300071, P. R. China
;
_publ_contact_author_email       liaodz@nankai.edu.cn
_publ_contact_author_fax         +86-22-23502458
_publ_contact_author_name        'Dai-Zheng Liao'
_publ_contact_author_phone       +86-22-23505063
_publ_section_title
;
Template Synthesis of Lanthanide (Pr, Nd, Gd) Coordination Polymers with
2-Hydroxynicotinic Acid Exhibiting Ferro-/Antiferromagnetic Interaction
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8748
_journal_page_last               8756
_journal_paper_doi               10.1021/ic800623v
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C6 H8 Gd N O9 S'
_chemical_formula_sum            'C6 H8 Gd N O9 S'
_chemical_formula_weight         427.44
_chemical_name_systematic
; 
 ? 
;
_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                95.22(3)
_cell_angle_beta                 102.86(4)
_cell_angle_gamma                98.168(19)
_cell_formula_units_Z            2
_cell_length_a                   6.855(11)
_cell_length_b                   8.807(14)
_cell_length_c                   9.896(17)
_cell_measurement_reflns_used    2194
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.4
_cell_volume                     571.9(16)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6350
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    6.021
_exptl_absorpt_correction_T_max  0.4459
_exptl_absorpt_correction_T_min  0.3509
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             406
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.631
_refine_diff_density_min         -2.016
_refine_diff_density_rms         0.233
_refine_ls_extinction_coef       0.053(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2659
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+0.1081P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                2511
_reflns_number_total             2659
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800623v_si_001_4.cif
_cod_data_source_block           3
_cod_database_code               4305655