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_4318080
_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 H7 Co N O5'
_chemical_formula_weight         256.08
_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                108.89(3)
_cell_angle_beta                 93.97(3)
_cell_angle_gamma                98.82(3)
_cell_formula_units_Z            2
_cell_length_a                   6.477(1)
_cell_length_b                   7.130(1)
_cell_length_c                   9.826(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.89
_cell_measurement_theta_min      12.04
_cell_volume                     420.81(16)
_computing_cell_refinement       'Enraf-Nonius Molen/VAX Software'
_computing_data_collection       'Enraf-Nonius CONTROL Software'
_computing_data_reduction        'Enraf-Nonius Molen/VAX Software'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_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_measurement_device_type  'Enraf-Nonius CAD4 II'
_diffrn_measurement_method       \w-2\q
_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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1737
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        4.4
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.038
_exptl_absorpt_correction_T_max  0.9996
_exptl_absorpt_correction_T_min  0.6886
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North et al., 1968'
_exptl_crystal_colour            Deep_Red
_exptl_crystal_density_diffrn    2.021
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             258
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       0.091(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   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         1636
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0283
_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^)+(0.0458P)^2^+0.2228P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0752
_reflns_number_gt                1538
_reflns_number_total             1636
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic011182g_1.cif
_cod_data_source_block           CoAIP
_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_original_cell_volume        420.8(2)
_cod_database_code               4318080