Three-Dimensional Supramolecular Architectures with CoIIIons Assembled from Hydrogen Bonding and π···π Stacking Interactions: Crystal Structures and Antiferromagnetic Properties
Si, Chang-Dai; Hu, Dong-Cheng; Fan, Yan; Dong, Xiu-Yan; Yao, Xiao-Qiang; Yang, Yun-Xia; Liu, Jia-Cheng; Crystal Growth & Design 15 (2015) 5781–; doi:10.1021/acs.cgd.5b01124

data_4513676
_publ_section_title
;
 Three-Dimensional Supramolecular Architectures with CoIIIons Assembled
 from Hydrogen Bonding and \p&#x00B7;&#x00B7;&#x00B7;\p Stacking
 Interactions: Crystal Structures and Antiferromagnetic Properties
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5781
_journal_paper_doi               10.1021/acs.cgd.5b01124
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C92 H60 Co3 N12 O14'
_chemical_formula_weight         1734.31
_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                92.06(7)
_cell_angle_beta                 109.36(4)
_cell_angle_gamma                106.58(4)
_cell_formula_units_Z            1
_cell_length_a                   11.852(3)
_cell_length_b                   12.333(7)
_cell_length_c                   14.889(7)
_cell_measurement_reflns_used    782
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.6490
_cell_measurement_theta_min      3.3980
_cell_volume                     1947.3(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71000
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_sigmaI/netI    0.1235
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13406
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear light pink'
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             889
_exptl_crystal_size_max          0.2200
_exptl_crystal_size_mid          0.1900
_exptl_crystal_size_min          0.1400
_refine_diff_density_max         1.865
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         7654
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1240
_refine_ls_R_factor_gt           0.0744
_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^)+(0.0891P)^2^+0.4951P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.2263
_reflns_number_gt                4458
_reflns_number_total             7654
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b01124_si_001.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 4513672--4513676.cif.'
_cod_original_cell_volume        1947.3(16)
_cod_database_code               4513676