Coordination Polymers with Varied Metal Centers and Flexible Tripodal Ligand 1,3,5-Tris(imidazol-1-ylmethyl)benzene: Synthesis, Structure, and Reversible Anion Exchange Property
Xu, Guan-Cheng; Ding, Yu-Jie; Okamura, Taka-aki; Huang, Yong-Qing; Bai, Zheng-Shuai; Hua, Qing; Liu, Guang-Xiang; Sun, Wei-Yin; Ueyama, Norikazu; Crystal Growth & Design 9 (2009) 395–; doi:10.1021/cg800600g

data_4508994
_publ_section_title
;
 Coordination Polymers with Varied Metal Centers and Flexible Tripodal
 Ligand 1,3,5-Tris(imidazol-1-ylmethyl)benzene: Synthesis, Structure, and
 Reversible Anion Exchange Property
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              395
_journal_paper_doi               10.1021/cg800600g
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         'C20 H30 N6 O8 Ni S '
_chemical_formula_sum            'C20 H30 N6 Ni O8 S'
_chemical_formula_weight         573.27
_chemical_name_systematic
; 
[Ni(XG4)(H2O)2(OSO3)]-EtOH-H2O
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             'Tue Apr 24 22:04:19 2007'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.965(14)
_cell_angle_beta                 78.925(13)
_cell_angle_gamma                70.326(13)
_cell_formula_units_Z            2
_cell_length_a                   8.6910(18)
_cell_length_b                   11.908(3)
_cell_length_c                   12.660(3)
_cell_measurement_reflns_used    9344
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     1209.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11487
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    0.947
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            aqua-blue
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0290
_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^)+(0.0301P)^2^+0.7400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                4952
_reflns_number_total             5507
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg800600gsup1.cif
_cod_data_source_block           7
_cod_original_cell_volume        1209.3(5)
_cod_database_code               4508994