Two Homochiral Bimetallic Metal‒Organic Frameworks Composed of a Paramagnetic Metalloligand and Chiral Camphorates: Multifunctional Properties of Sorption, Magnetism, and Enantioselective Separation
Ryu, Dae Won; Lee, Woo Ram; Lim, Kwang Soo; Phang, Won Ju; Hong, Chang Seop; Crystal Growth & Design 14 (2014) 6472–; doi:10.1021/cg501332u

data_4512329
_publ_section_title
;
 Two Homochiral Bimetallic Metal--Organic Frameworks Composed of a
 Paramagnetic Metalloligand and Chiral Camphorates: Multifunctional
 Properties of Sorption, Magnetism, and Enantioselective Separation
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              6472
_journal_paper_doi               10.1021/cg501332u
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C52 H70 B2 Co Cu4 N18 O16'
_chemical_formula_weight         1537.97
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.54(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.676(5)
_cell_length_b                   18.145(4)
_cell_length_c                   18.954(4)
_cell_measurement_reflns_used    22620
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.74
_cell_measurement_theta_min      0.72
_cell_volume                     8060(4)
_computing_cell_refinement       HKL2000
_computing_data_collection       'PAL ADSC Quantum-210'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'Pt coated Si double crystal'
_diffrn_radiation_source         'bending magnet beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.70000
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0804
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -40
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_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32597
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.03
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    1.303
_exptl_absorpt_correction_T_max  0.9744
_exptl_absorpt_correction_T_min  0.8764
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   HKL2000-Scalepack
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3156
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         1.279
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.028(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         22650
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0726
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1478P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2032
_refine_ls_wR_factor_ref         0.2196
_reflns_number_gt                13877
_reflns_number_total             22650
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501332u_si_002.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4512329--4512330.cif.
;
_cod_original_cell_volume        8059(3)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               4512329