# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


data_global
#TrackingRef 'CPF-24.cif'

_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
loop_
_publ_author_name
_publ_author_address
'Pingyun Feng'
;
a Department of Chemistry, University of California, Riverside, CA 92521, USA.

b Key Laboratory of Macromolecular Science of Shaanxi Province, School of
Chemistry and Chemical Engineering, Shaanxi Normal University, Xi'an,
Shaanxi, 710062, P. R. China
;
'Quan-Guo Zhai'
;
Department of Chemistry, University of California, Riverside, CA 92521, USA.
;
'Qipu Lin'
;
Department of Chemistry, University of California, Riverside, CA 92521, USA.
;
'Tao Wu'
;
Department of Chemistry and Biochemistry, California State University,
Long Beach, CA 90840, USA.
;
'Shou-Tian Zheng'
;
Department of Chemistry and Biochemistry, California State University,
Long Beach, CA 90840, USA.
;
'Xianhui Bu'
;
Department of Chemistry, University of California, Riverside, CA 92521, USA.
;

_publ_contact_author_address     
# Name and address of author for correspondence
;
Pingyun Feng

Department of Chemistry, University of California, Riverside,
CA 92521, USA.
;
_publ_contact_author_email       pingyun.feng@ucr.edu

_publ_contact_author_name        'Pingyun Feng'

_publ_section_title              
;
Magnesium-based crystalline porous framework constructed from
[Mg3(3-OH)(CO2)6] trimer
;

data_CPF-24
_database_code_depnum_ccdc_archive 'CCDC 845965'

#=END
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H33 Mg3 N3 O13'
_chemical_formula_sum            'C57 H33 Mg3 N3 O13'
_chemical_formula_weight         1040.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   R-3c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   19.4789(3)
_cell_length_b                   19.4789(3)
_cell_length_c                   45.5070(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     14953.3(5)
_cell_formula_units_Z            6
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       cubic
_exptl_crystal_colour            gray
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3216
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16968
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         25.02
_reflns_number_total             2948
_reflns_number_gt                2108
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1595P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2948
_refine_ls_number_parameters     117
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0772
_refine_ls_wR_factor_ref         0.2446
_refine_ls_wR_factor_gt          0.2337
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.6667 0.23161(6) 0.0833 0.0177(4) Uani 1 2 d S . .
O1 O 0.51946(11) 0.25847(11) 0.04771(4) 0.0304(6) Uani 1 1 d . . .
O2 O 0.57452(11) 0.18284(11) 0.05371(4) 0.0280(5) Uani 1 1 d . . .
N1 N 0.3333 -0.11677(15) -0.0833 0.0229(8) Uani 1 2 d S . .
C1 C 0.36607(18) -0.06516(17) -0.06194(6) 0.0322(7) Uani 1 1 d . . .
H1C H 0.3868 -0.0790 -0.0461 0.039 Uiso 1 1 calc R . .
C2 C 0.3719(2) 0.01028(18) -0.06144(6) 0.0469(10) Uani 1 1 d D . .
C3 C 0.3333 0.0263(2) -0.0833 0.0524(14) Uani 1 2 d S . .
H3A H 0.3333 0.0740 -0.0833 0.063 Uiso 1 2 calc SR . .
C4 C 0.53192(17) 0.20331(16) 0.04044(5) 0.0270(7) Uani 1 1 d . . .
C5 C 0.49434(18) 0.16064(16) 0.01237(6) 0.0414(9) Uani 1 1 d D . .
C6 C 0.5210(2) 0.11274(19) -0.00072(7) 0.0565(11) Uani 1 1 d D . .
H6A H 0.5656 0.1127 0.0065 0.068 Uiso 1 1 calc R . .
C7 C 0.4798(2) 0.06541(19) -0.02465(7) 0.0689(13) Uani 1 1 d D . .
H7A H 0.4981 0.0344 -0.0334 0.083 Uiso 1 1 calc R . .
C8 C 0.41170(18) 0.06298(15) -0.03594(6) 0.0498(10) Uani 1 1 d D . .
C9 C 0.3874(2) 0.1090(2) -0.02354(7) 0.0852(17) Uani 1 1 d D . .
H9A H 0.3428 0.1089 -0.0309 0.102 Uiso 1 1 calc R . .
C10 C 0.4282(2) 0.1580(2) 0.00068(7) 0.0682(14) Uani 1 1 d D . .
H10A H 0.4096 0.1894 0.0089 0.082 Uiso 1 1 calc R . .
O3 O 0.6667 0.3333 0.0833 0.0063(8) Uani 1 6 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mg1 0.0203(7) 0.0201(6) 0.0129(6) -0.0017(2) -0.0034(4) 0.0102(4)
O1 0.0393(13) 0.0313(12) 0.0266(10) -0.0099(8) -0.0119(8) 0.0221(10)
O2 0.0339(12) 0.0283(11) 0.0271(10) -0.0128(8) -0.0147(8) 0.0195(10)
N1 0.0252(18) 0.0209(13) 0.0239(15) -0.0036(6) -0.0072(13) 0.0126(9)
C1 0.048(2) 0.0343(18) 0.0256(13) -0.0071(12) -0.0143(12) 0.0294(16)
C2 0.070(3) 0.046(2) 0.0444(18) -0.0240(15) -0.0345(18) 0.043(2)
C3 0.073(4) 0.0378(19) 0.058(3) -0.0228(14) -0.046(3) 0.0364(19)
C4 0.0329(17) 0.0263(16) 0.0245(13) -0.0034(12) -0.0118(12) 0.0170(14)
C5 0.065(2) 0.0392(19) 0.0388(17) -0.0218(14) -0.0311(16) 0.0399(19)
C6 0.070(3) 0.063(3) 0.053(2) -0.0194(18) -0.0264(19) 0.045(2)
C7 0.113(4) 0.069(3) 0.052(2) -0.0287(19) -0.042(2) 0.066(3)
C8 0.077(3) 0.0364(19) 0.056(2) -0.0301(16) -0.0458(19) 0.0437(19)
C9 0.120(4) 0.102(4) 0.081(3) -0.059(3) -0.078(3) 0.091(3)
C10 0.095(3) 0.077(3) 0.074(2) -0.055(2) -0.064(2) 0.074(3)
O3 0.0056(12) 0.0056(12) 0.0077(16) 0.000 0.000 0.0028(6)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O3 1.9814(11) . ?
Mg1 O2 2.0582(17) . ?
Mg1 O2 2.0581(17) 18_654 ?
Mg1 O1 2.0610(17) 2_655 ?
Mg1 O1 2.0609(17) 16_544 ?
Mg1 N1 2.237(3) 19_655 ?
Mg1 Mg1 3.432(2) 2_655 ?
Mg1 Mg1 3.432(2) 3_665 ?
O1 C4 1.258(3) . ?
O1 Mg1 2.0610(17) 3_665 ?
O2 C4 1.242(3) . ?
N1 C1 1.313(3) . ?
N1 C1 1.313(3) 12_554 ?
N1 Mg1 2.237(3) 19_655 ?
C1 C2 1.416(4) . ?
C2 C3 1.374(4) . ?
C2 C8 1.485(4) . ?
C3 C2 1.374(4) 12_554 ?
C4 C5 1.500(4) . ?
C5 C10 1.371(4) . ?
C5 C6 1.406(5) . ?
C6 C7 1.393(5) . ?
C7 C8 1.401(5) . ?
C8 C9 1.331(5) . ?
C9 C10 1.414(4) . ?
O3 Mg1 1.9814(12) 2_655 ?
O3 Mg1 1.9814(12) 3_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Mg1 O2 91.46(6) . . ?
O3 Mg1 O2 91.47(6) . 18_654 ?
O2 Mg1 O2 177.07(12) . 18_654 ?
O3 Mg1 O1 94.37(6) . 2_655 ?
O2 Mg1 O1 86.89(7) . 2_655 ?
O2 Mg1 O1 92.89(7) 18_654 2_655 ?
O3 Mg1 O1 94.37(6) . 16_544 ?
O2 Mg1 O1 92.89(7) . 16_544 ?
O2 Mg1 O1 86.89(7) 18_654 16_544 ?
O1 Mg1 O1 171.26(12) 2_655 16_544 ?
O3 Mg1 N1 180.0 . 19_655 ?
O2 Mg1 N1 88.54(6) . 19_655 ?
O2 Mg1 N1 88.53(6) 18_654 19_655 ?
O1 Mg1 N1 85.63(6) 2_655 19_655 ?
O1 Mg1 N1 85.63(6) 16_544 19_655 ?
O3 Mg1 Mg1 30.0 . 2_655 ?
O2 Mg1 Mg1 113.56(6) . 2_655 ?
O2 Mg1 Mg1 69.18(6) 18_654 2_655 ?
O1 Mg1 Mg1 76.09(6) 2_655 2_655 ?
O1 Mg1 Mg1 111.86(6) 16_544 2_655 ?
N1 Mg1 Mg1 150.000(1) 19_655 2_655 ?
O3 Mg1 Mg1 30.0 . 3_665 ?
O2 Mg1 Mg1 69.18(6) . 3_665 ?
O2 Mg1 Mg1 113.56(6) 18_654 3_665 ?
O1 Mg1 Mg1 111.86(6) 2_655 3_665 ?
O1 Mg1 Mg1 76.09(6) 16_544 3_665 ?
N1 Mg1 Mg1 150.0 19_655 3_665 ?
Mg1 Mg1 Mg1 60.0 2_655 3_665 ?
C4 O1 Mg1 127.78(16) . 3_665 ?
C4 O2 Mg1 137.61(17) . . ?
C1 N1 C1 116.9(3) . 12_554 ?
C1 N1 Mg1 121.52(16) . 19_655 ?
C1 N1 Mg1 121.53(16) 12_554 19_655 ?
N1 C1 C2 124.2(3) . . ?
C3 C2 C1 117.0(3) . . ?
C3 C2 C8 124.4(3) . . ?
C1 C2 C8 118.2(2) . . ?
C2 C3 C2 120.0(4) . 12_554 ?
O2 C4 O1 126.2(2) . . ?
O2 C4 C5 117.1(2) . . ?
O1 C4 C5 116.6(2) . . ?
C10 C5 C6 117.5(3) . . ?
C10 C5 C4 122.7(3) . . ?
C6 C5 C4 119.3(3) . . ?
C7 C6 C5 119.3(3) . . ?
C6 C7 C8 122.1(4) . . ?
C9 C8 C7 118.1(3) . . ?
C9 C8 C2 124.0(3) . . ?
C7 C8 C2 117.9(3) . . ?
C8 C9 C10 121.1(3) . . ?
C5 C10 C9 121.9(3) . . ?
Mg1 O3 Mg1 120.0 . 2_655 ?
Mg1 O3 Mg1 120.0 . 3_665 ?
Mg1 O3 Mg1 120.0 2_655 3_665 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.027
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.068