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_7108950
_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            'C52 H54 Mg2 N2 O19 P2'
_chemical_formula_weight         1121.53
_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                 103.703(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.3495(12)
_cell_length_b                   10.5440(3)
_cell_length_c                   15.0994(6)
_cell_measurement_reflns_used    4785
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.028
_cell_measurement_theta_min      2.5145
_cell_volume                     5158.4(3)
_computing_cell_refinement       'Bruker SMART APEXll'
_computing_data_collection       'Bruker SMART APEXll'
_computing_data_reduction        'Bruker SAINT'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0699
_diffrn_reflns_av_sigmaI/netI    0.0859
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22195
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_T_max  0.9957
_exptl_absorpt_correction_T_min  0.9448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.506
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         6418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0686
_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^)+(0.0837P)^2^+10.2660P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1657
_refine_ls_wR_factor_ref         0.1869
_reflns_number_gt                4472
_reflns_number_total             6418
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc00093a.txt
_cod_data_source_block           c2c
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7108950