Four Coordination Polymers Based on Identical Eight-Connected Heptanuclear Clusters: Spin Canting, Spin Glass, Antiferromagnetism, and Gas Adsorption
Jia Li; Bao Li; Peng Huang; Hai-Yan Shi; Rong-Bin Huang; Lan-Sun Zheng; Jun Tao; Inorganic Chemistry 52 (2013) 11573–11579; doi:10.1021/ic401912k

data_4336352
_publ_contact_author_address
;
Department of Chemistry
Xiamen University
Xiamen 361005
P. R. China
;
_publ_contact_author_email       taojun@xmu.edu.cn
_publ_contact_author_name        'Prof. Jun Tao'
_publ_contact_author_phone       86-592-2188138
_publ_section_title
;
 Four Coordination Polymers Based on Identical Eight-Connected
 Heptanuclear Clusters: Spin Canting, Spin Glass, Antiferromagnetism, and
 Gas Adsorption
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11573
_journal_page_last               11579
_journal_paper_doi               10.1021/ic401912k
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C66 H40 N4 Ni7 O26'
_chemical_formula_weight         1715.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.612(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.6192(8)
_cell_length_b                   12.9919(6)
_cell_length_c                   20.3610(10)
_cell_measurement_temperature    173(2)
_cell_volume                     3501.5(3)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies.'
_computing_data_collection       'CrysAlisPro, Agilent Technologies.'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14722
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    1.925
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_F_000             1736
_refine_diff_density_max         0.909
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         5958
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0520P)^2^+11.8855P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1203
_reflns_number_gt                5044
_reflns_number_total             5958
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401912k_si_002_1.cif
_cod_data_source_block           4
_cod_database_code               4336352