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_4336355
_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 Co7 N4 O28'
_chemical_formula_weight         1749.53
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 103.322(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.7453(8)
_cell_length_b                   13.1307(5)
_cell_length_c                   20.5544(11)
_cell_measurement_temperature    173(2)
_cell_volume                     3609.9(3)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies.'
_computing_data_collection       'CrysAlisPro, Agilent Technologies.'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies.'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.847
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.847
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17354
_diffrn_reflns_point_group_measured_fraction_full 0.847
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.816
_diffrn_reflns_theta_min         3.361
_exptl_absorpt_coefficient_mu    1.653
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_F_000             1754
_refine_diff_density_max         1.648
_refine_diff_density_min         -1.500
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         5546
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0896
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+45.2832P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1891
_refine_ls_wR_factor_ref         0.1996
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4115
_reflns_number_total             5546
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic401912k_si_002_4.cif
_cod_data_source_block           3
_cod_database_code               4336355