Selective Metal Cation Capture by Soft Anionic Metal-Organic Frameworks via Drastic Single-Crystal-to-Single-Crystal Transformations
Jian Tian; Laxmikant V. Saraf; Birgit Schwenzer; Stephanie M. Taylor; Euan K. Brechin; Jun Liu; Scott J. Dalgarno; Praveen K. Thallapally; Journal of the American Chemical Society 134 (2012) 9581–9584; doi:10.1021/ja303092m

data_4118051
_publ_section_title
;
 Selective Metal Cation Capture by Soft Anionic Metal-Organic Frameworks
 via Drastic Single-Crystal-to-Single-Crystal Transformations
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9581
_journal_page_last               9584
_journal_paper_doi               10.1021/ja303092m
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C33 H24 Co1.5 Mn0.5 O13'
_chemical_formula_weight         744.39
_chemical_name_common            2
_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                108.009(2)
_cell_angle_beta                 101.050(2)
_cell_angle_gamma                106.050(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6594(4)
_cell_length_b                   15.0271(5)
_cell_length_c                   17.0317(6)
_cell_measurement_temperature    100(2)
_cell_volume                     2821.74(18)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'Apex II'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker X8 Apex II CCD Diffractometer'
_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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37982
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  0.9542
_exptl_absorpt_correction_T_min  0.8909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    0.876
_exptl_crystal_description       Block
_exptl_crystal_F_000             758
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.202
_refine_diff_density_min         -1.200
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         9831
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0592
_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^)+(0.1250P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1822
_refine_ls_wR_factor_ref         0.1910
_reflns_number_gt                6916
_reflns_number_total             9831
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja303092m_si_005.cif
_cod_data_source_block           2
_cod_original_cell_volume        2821.74(16)
_cod_original_formula_sum        'C33 H24 Co1.50 Mn0.50 O13'
_cod_database_code               4118051