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_4513673
_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            'C68 H50 Co3 N6 O18'
_chemical_formula_weight         1415.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 102.785(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.240(3)
_cell_length_b                   11.4583(6)
_cell_length_c                   16.7276(9)
_cell_measurement_reflns_used    3544
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.6810
_cell_measurement_theta_min      3.6060
_cell_volume                     6213.1(7)
_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_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0846
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13206
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.872
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear light pink'
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2900
_exptl_crystal_size_max          0.2900
_exptl_crystal_size_mid          0.1700
_exptl_crystal_size_min          0.1100
_refine_diff_density_max         0.576
_refine_diff_density_min         -1.160
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0536
_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^)+(0.0512P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1331
_reflns_number_gt                4256
_reflns_number_total             6108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b01124_si_001.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 4513672--4513676.cif.'
_cod_original_cell_volume        6213.2(7)
_cod_original_sg_symbol_H-M      'C2/c '
_cod_database_code               4513673