Reversible structural transformation and selective gas adsorption in a unique aqua-bridged Mn(II) metal-organic framework
Euna Jeong; Woo Ram Lee; Dae Won Ryu; Yeonga Kim; Won Ju Phang; Eui Kwan Koh; Chang Seop Hong; Chem.Commun. 49 (2013) 2329–; doi:10.1039/c3cc00093a

data_7108951
_publ_section_title
;
 Reversible structural transformation and selective gas adsorption in a
 unique aqua-bridged Mn(II) metal-organic framework
;
_journal_name_full               Chem.Commun.
_journal_page_first              2329
_journal_paper_doi               10.1039/c3cc00093a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C48 H50 Mn3 N2 O22 P2'
_chemical_formula_weight         1233.66
_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                 110.11(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   40.229(8)
_cell_length_b                   21.504(4)
_cell_length_c                   15.251(3)
_cell_measurement_reflns_used    86162
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.591
_cell_measurement_theta_min      0.458
_cell_volume                     12389(5)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210'
_computing_data_reduction        HKL3000
_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 0.974
_diffrn_measured_fraction_theta_max 0.974
_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     0.80000
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            43489
_diffrn_reflns_theta_full        29.60
_diffrn_reflns_theta_max         29.60
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.9857
_exptl_absorpt_correction_T_min  0.8991
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   HKL3000-Scalepack
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5064
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
The contributions of some 742 electrons were removed from the unit-cell contents, and as Z = 8 in this case,
this could/might correspond with the removal of solvent such as 2(DMF) and H2O [some 92 electrons]
per asymmetric unit.
;
_refine_diff_density_max         0.729
_refine_diff_density_min         -1.281
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         11919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0617
_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^)+(0.1409P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1783
_refine_ls_wR_factor_ref         0.1855
_reflns_number_gt                9073
_reflns_number_total             11919
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc00093a.txt
_cod_data_source_block           squeezed
_cod_original_cell_volume        12389(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7108951