Hydrothermal Synthesis, Structures, and Magnetic Properties of Three Novel 5-Aminoisophthalic Acid Ligand Bridged Transition Metal Cation Polymers
Chuan-De Wu; Can-Zhong Lu; Wen-Bin Yang; Hong-Hui Zhuang; Jin-Shun Huang; Inorganic Chemistry 41 (2002) 3302–3307; doi:10.1021/ic011182g

data_4318081
_publ_contact_author_address
;
   The State Key Laboratory of Structural Chemistry,
   Fujian Institute of Research on the Structure of Matter,
   the Chinese Academy of Sciences,
   Fuzhou, Fujian 350002,
   P. R. China
;
_publ_contact_author_email       czlu@ms.fjirsm.ac.cn
_publ_contact_author_fax         86-591-3714946
_publ_contact_author_name        'Can-Zhong Lu'
_publ_contact_author_phone       86-591-3705834
_publ_section_title
;
 Hydrothermal Synthesis, Structures, and Magnetic Properties of Three
 Novel 5-Aminoisophthalic Acid Ligand Bridged Transition Metal Cation
 Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3302
_journal_page_last               3307
_journal_paper_doi               10.1021/ic011182g
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C8 H9 N Ni O6'
_chemical_formula_weight         273.87
_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                113.09(3)
_cell_angle_beta                 99.64(3)
_cell_angle_gamma                98.90(3)
_cell_formula_units_Z            2
_cell_length_a                   6.425(1)
_cell_length_b                   8.115(2)
_cell_length_c                   10.146(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.75
_cell_measurement_theta_min      14.43
_cell_volume                     465.4(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0660
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2859
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    2.098
_exptl_absorpt_correction_T_max  0.9942
_exptl_absorpt_correction_T_min  0.4872
_exptl_crystal_colour            'Deep Green'
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.792
_refine_diff_density_min         -2.274
_refine_diff_density_rms         0.224
_refine_ls_extinction_coef       0.000(6)
_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   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2718
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          2.068
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1321P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1756
_refine_ls_wR_factor_ref         0.1826
_reflns_number_gt                2128
_reflns_number_total             2718
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic011182g_2.cif
_cod_data_source_block           NiAIP
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4318081