Synthesis, characterization and CO2 uptake of a chiral Co(ii) metal‒organic framework containing a thiazolidine-based spacer
Rossin, Andrea; Di Credico, Barbara; Giambastiani, Giuliano; Peruzzini, Maurizio; Pescitelli, Gennaro; Reginato, Gianna; Borfecchia, Elisa; Gianolio, Diego; Lamberti, Carlo; Bordiga, Silvia; Journal of Materials Chemistry 22 (2012) 10335–; doi:10.1039/c2jm16236a

data_7207924
_publ_section_title
;
 Synthesis, characterization and CO2 uptake of a chiral Co(ii)
 metal--organic framework containing a thiazolidine-based spacer
;
_journal_issue                   20
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              10335
_journal_paper_doi               10.1039/c2jm16236a
_journal_volume                  22
_journal_year                    2012
_chemical_absolute_configuration rm
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C5 H9 Co1 N O6 S'
_chemical_formula_sum            'C5 H9 Co N O6 S'
_chemical_formula_weight         270.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      76
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2009-12-02T15:49:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   12.335(4)
_cell_length_b                   12.335(4)
_cell_length_c                   5.265(3)
_cell_measurement_reflns_used    2655
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.7561
_cell_measurement_theta_min      3.845
_cell_measurement_wavelength     0.71073
_cell_volume                     801.1(6)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.4547
_diffrn_measured_fraction_theta_full 0.874
_diffrn_measured_fraction_theta_max 0.874
_diffrn_orient_matrix_UB_11      -0.0473610638
_diffrn_orient_matrix_UB_12      0.0321654793
_diffrn_orient_matrix_UB_13      -0.0068829195
_diffrn_orient_matrix_UB_21      -0.0307367067
_diffrn_orient_matrix_UB_22      -0.046522031
_diffrn_orient_matrix_UB_23      -0.0292392913
_diffrn_orient_matrix_UB_31      -0.0093862553
_diffrn_orient_matrix_UB_32      -0.0087646853
_diffrn_orient_matrix_UB_33      0.1307186508
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4373
_diffrn_reflns_theta_full        28.95
_diffrn_reflns_theta_max         28.95
_diffrn_reflns_theta_min         4.21
_exptl_absorpt_coefficient_mu    2.398
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.90107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            magenta
_exptl_crystal_density_diffrn    2.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.010(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1769
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.028
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0343P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.061
_refine_ls_wR_factor_ref         0.0627
_reflns_number_gt                1608
_reflns_number_total             1769
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2jm16236a.txt
_cod_data_source_block           1
_cod_original_cell_volume        801.1(10)
_cod_database_code               7207924