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_4118049
_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 Cu1.5 Mn0.5 O13'
_chemical_formula_weight         751.30
_chemical_name_common            1a_Cu
_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                108.446(4)
_cell_angle_beta                 98.651(3)
_cell_angle_gamma                109.526(3)
_cell_formula_units_Z            2
_cell_length_a                   12.6583(8)
_cell_length_b                   15.5409(10)
_cell_length_c                   16.4094(10)
_cell_measurement_temperature    100(2)
_cell_volume                     2765.1(3)
_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 0.927
_diffrn_measured_fraction_theta_max 0.927
_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  0.0787
_diffrn_reflns_av_sigmaI/netI    0.1280
_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       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33212
_diffrn_reflns_theta_full        25.41
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  0.9644
_exptl_absorpt_correction_T_min  0.8677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    0.902
_exptl_crystal_description       Block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.572
_refine_diff_density_min         -1.380
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         9449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1375
_refine_ls_R_factor_gt           0.0829
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1050P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2076
_refine_ls_wR_factor_ref         0.2237
_reflns_number_gt                4565
_reflns_number_total             9449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja303092m_si_003.cif
_cod_data_source_block           1aCu
_cod_original_formula_sum        'C33 H24 Cu1.50 Mn0.50 O13'
_cod_database_code               4118049