#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:43:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180193 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/89/7108950.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7108950
loop_
_publ_author_name
'Euna Jeong'
'Woo Ram Lee'
'Dae Won Ryu'
'Yeonga Kim'
'Won Ju Phang'
'Eui Kwan Koh'
'Chang Seop Hong'
_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/[σ²(Fo²)+(0.0837P)²+10.2660P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Mg1 Mg 0.02696(3) 0.08839(9) 0.36761(6) 0.0142(2) Uani 1 1 d .
O1 O 0.07733(6) 0.20351(19) 0.40611(13) 0.0168(4) Uani 1 1 d .
O2 O 0.21037(8) 0.0139(3) 0.3770(2) 0.0463(8) Uani 1 1 d .
H2 H 0.2256 -0.0464 0.3692 0.070 Uiso 1 1 calc R
O3 O 0.25861(7) 0.1302(3) 0.33555(19) 0.0440(7) Uani 1 1 d .
O4 O 0.00449(6) 0.7983(2) 0.55693(13) 0.0176(4) Uani 1 1 d .
O5 O 0.03558(7) 0.6488(2) 0.65410(13) 0.0241(5) Uani 1 1 d .
O6 O 0.05991(6) 0.0264(2) 0.80397(13) 0.0197(5) Uani 1 1 d .
O7 O 0.02380(6) 0.0325(2) 0.65879(13) 0.0199(5) Uani 1 1 d .
O8 O 0.0000 0.2002(3) 0.2500 0.0158(6) Uani 1 2 d S
O9 O 0.04758(6) -0.0230(2) 0.48408(13) 0.0197(5) Uani 1 1 d .
P1 P 0.10010(2) 0.30622(7) 0.46518(5) 0.01396(18) Uani 1 1 d .
C1 C 0.14952(9) 0.3306(3) 0.43941(19) 0.0172(6) Uani 1 1 d .
C2 C 0.16880(9) 0.2244(3) 0.4141(2) 0.0205(7) Uani 1 1 d .
H2A H 0.1557 0.1440 0.4112 0.025 Uiso 1 1 calc R
C3 C 0.20703(9) 0.2346(3) 0.3931(2) 0.0247(7) Uani 1 1 d .
C4 C 0.22578(10) 0.3527(4) 0.3974(2) 0.0287(8) Uani 1 1 d .
H4 H 0.2518 0.3604 0.3823 0.034 Uiso 1 1 calc R
C5 C 0.20723(10) 0.4592(4) 0.4232(2) 0.0309(8) Uani 1 1 d .
H5 H 0.2206 0.5393 0.4269 0.037 Uiso 1 1 calc R
C6 C 0.16878(10) 0.4480(3) 0.4437(2) 0.0252(7) Uani 1 1 d .
H6 H 0.1557 0.5210 0.4607 0.030 Uiso 1 1 calc R
C7 C 0.22793(10) 0.1223(4) 0.3648(2) 0.0315(8) Uani 1 1 d .
C8 C 0.11013(9) 0.2658(3) 0.58435(18) 0.0148(6) Uani 1 1 d .
C9 C 0.14776(9) 0.2862(3) 0.6455(2) 0.0234(7) Uani 1 1 d .
H9 H 0.1691 0.3313 0.6270 0.028 Uiso 1 1 calc R
C10 C 0.07332(8) 0.4543(3) 0.44749(19) 0.0146(6) Uani 1 1 d .
C11 C 0.06450(9) 0.5061(3) 0.35999(19) 0.0195(6) Uani 1 1 d .
H11 H 0.0731 0.4634 0.3123 0.023 Uiso 1 1 calc R
C12 C 0.04334(9) 0.6189(3) 0.3427(2) 0.0197(6) Uani 1 1 d .
H12 H 0.0380 0.6549 0.2834 0.024 Uiso 1 1 calc R
C13 C 0.02978(9) 0.6803(3) 0.41150(19) 0.0166(6) Uani 1 1 d .
H13 H 0.0148 0.7574 0.3989 0.020 Uiso 1 1 calc R
C14 C 0.03813(8) 0.6292(3) 0.49895(18) 0.0147(6) Uani 1 1 d .
C15 C 0.06000(9) 0.5164(3) 0.51665(19) 0.0163(6) Uani 1 1 d .
H15 H 0.0659 0.4813 0.5763 0.020 Uiso 1 1 calc R
C16 C 0.02506(9) 0.6957(3) 0.57641(19) 0.0164(6) Uani 1 1 d .
C17 C 0.15415(10) 0.2401(4) 0.7344(2) 0.0300(8) Uani 1 1 d .
H17 H 0.1795 0.2562 0.7771 0.036 Uiso 1 1 calc R
C18 C 0.12351(9) 0.1707(3) 0.7607(2) 0.0233(7) Uani 1 1 d .
H18 H 0.1283 0.1379 0.8209 0.028 Uiso 1 1 calc R
C19 C 0.08589(9) 0.1489(3) 0.69926(19) 0.0150(6) Uani 1 1 d .
C20 C 0.07913(9) 0.1997(3) 0.61229(19) 0.0146(6) Uani 1 1 d .
H20 H 0.0530 0.1894 0.5712 0.018 Uiso 1 1 calc R
C21 C 0.05403(8) 0.0635(3) 0.72315(19) 0.0143(6) Uani 1 1 d .
C1S C 0.21000(13) 0.3405(4) 0.1535(3) 0.0435(10) Uani 1 1 d .
H1S H 0.2117 0.4028 0.1997 0.052 Uiso 1 1 calc R
C2S C 0.1685(2) 0.1902(6) 0.0498(4) 0.099(2) Uani 1 1 d .
H2S1 H 0.1834 0.2223 0.0051 0.119 Uiso 1 1 calc R
H2S2 H 0.1387 0.1863 0.0197 0.119 Uiso 1 1 calc R
C3S C 0.1838(3) 0.0601(7) 0.0812(7) 0.142(4) Uani 1 1 d .
H3S1 H 0.2112 0.0667 0.1228 0.213 Uiso 1 1 calc R
H3S2 H 0.1857 0.0085 0.0283 0.213 Uiso 1 1 calc R
H3S3 H 0.1647 0.0200 0.1128 0.213 Uiso 1 1 calc R
C4S C 0.14012(12) 0.2992(4) 0.1713(3) 0.0395(9) Uani 1 1 d .
H4S1 H 0.1187 0.3488 0.1286 0.047 Uiso 1 1 calc R
H4S2 H 0.1501 0.3514 0.2267 0.047 Uiso 1 1 calc R
C5S C 0.12067(13) 0.1808(4) 0.1974(3) 0.0478(11) Uani 1 1 d .
H5S1 H 0.1057 0.1370 0.1422 0.072 Uiso 1 1 calc R
H5S2 H 0.1014 0.2032 0.2349 0.072 Uiso 1 1 calc R
H5S3 H 0.1422 0.1249 0.2322 0.072 Uiso 1 1 calc R
N1S N 0.17496(11) 0.2763(4) 0.1283(2) 0.0481(9) Uani 1 1 d .
O1S O 0.24087(11) 0.3257(3) 0.1215(3) 0.0696(11) Uani 1 1 d .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O6 Mg1 O1 89.32(9) 6 .
O6 Mg1 O7 92.94(9) 6 5_556
O1 Mg1 O7 174.66(9) . 5_556
O6 Mg1 O9 87.47(9) 6 .
O1 Mg1 O9 90.57(9) . .
O7 Mg1 O9 84.70(9) 5_556 .
O6 Mg1 O4 175.57(10) 6 5_566
O1 Mg1 O4 89.44(9) . 5_566
O7 Mg1 O4 87.94(9) 5_556 5_566
O9 Mg1 O4 88.29(9) . 5_566
O6 Mg1 O8 95.97(8) 6 .
O1 Mg1 O8 93.67(8) . .
O7 Mg1 O8 90.90(8) 5_556 .
O9 Mg1 O8 174.56(7) . .
O4 Mg1 O8 88.34(8) 5_566 .
O6 Mg1 Mg1 74.37(6) 6 2
O1 Mg1 Mg1 117.92(7) . 2
O7 Mg1 Mg1 67.38(6) 5_556 2
O9 Mg1 Mg1 145.29(6) . 2
O4 Mg1 Mg1 109.93(7) 5_566 2
O8 Mg1 Mg1 33.38(7) . 2
P1 O1 Mg1 150.44(13) . .
C16 O4 Mg1 131.93(18) . 5_566
C21 O6 Mg1 132.25(19) . 6_556
C21 O7 Mg1 140.27(19) . 5_556
Mg1 O8 Mg1 113.25(14) . 2
O1 P1 C10 112.30(13) . .
O1 P1 C1 109.71(13) . .
C10 P1 C1 107.07(14) . .
O1 P1 C8 111.91(13) . .
C10 P1 C8 108.91(13) . .
C1 P1 C8 106.68(13) . .
C6 C1 C2 119.5(3) . .
C6 C1 P1 123.7(2) . .
C2 C1 P1 116.8(2) . .
C1 C2 C3 120.7(3) . .
C4 C3 C2 119.1(3) . .
C4 C3 C7 119.4(3) . .
C2 C3 C7 121.5(3) . .
C5 C4 C3 121.0(3) . .
C4 C5 C6 119.4(3) . .
C1 C6 C5 120.3(3) . .
O3 C7 O2 123.6(4) . .
O3 C7 C3 123.0(4) . .
O2 C7 C3 113.4(3) . .
C9 C8 C20 119.7(3) . .
C9 C8 P1 123.5(2) . .
C20 C8 P1 116.5(2) . .
C8 C9 C17 119.6(3) . .
C15 C10 C11 119.6(3) . .
C15 C10 P1 122.4(2) . .
C11 C10 P1 118.0(2) . .
C12 C11 C10 120.1(3) . .
C11 C12 C13 120.4(3) . .
C12 C13 C14 120.1(3) . .
C15 C14 C13 119.5(3) . .
C15 C14 C16 118.9(2) . .
C13 C14 C16 121.6(3) . .
C14 C15 C10 120.3(3) . .
O5 C16 O4 124.7(3) . .
O5 C16 C14 118.4(3) . .
O4 C16 C14 116.8(2) . .
C18 C17 C9 120.2(3) . .
C17 C18 C19 120.3(3) . .
C20 C19 C18 119.1(3) . .
C20 C19 C21 119.6(3) . .
C18 C19 C21 121.1(3) . .
C19 C20 C8 121.0(3) . .
O6 C21 O7 125.4(3) . .
O6 C21 C19 117.7(2) . .
O7 C21 C19 116.8(2) . .
O1S C1S N1S 125.3(5) . .
N1S C2S C3S 109.7(6) . .
N1S C4S C5S 114.4(4) . .
C1S N1S C2S 119.9(4) . .
C1S N1S C4S 121.4(4) . .
C2S N1S C4S 118.3(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O6 2.024(2) 6
Mg1 O1 2.042(2) .
Mg1 O7 2.080(2) 5_556
Mg1 O9 2.091(2) .
Mg1 O4 2.096(2) 5_566
Mg1 O8 2.1439(18) .
Mg1 Mg1 3.5806(18) 2
O1 P1 1.491(2) .
O2 C7 1.317(5) .
O3 C7 1.209(4) .
O4 C16 1.277(3) .
O4 Mg1 2.096(2) 5_566
O5 C16 1.245(3) .
O6 C21 1.252(3) .
O6 Mg1 2.024(2) 6_556
O7 C21 1.266(3) .
O7 Mg1 2.080(2) 5_556
O8 Mg1 2.1439(18) 2
P1 C10 1.788(3) .
P1 C1 1.799(3) .
P1 C8 1.802(3) .
C1 C6 1.389(4) .
C1 C2 1.389(4) .
C2 C3 1.389(4) .
C3 C4 1.388(5) .
C3 C7 1.487(5) .
C4 C5 1.382(5) .
C5 C6 1.394(4) .
C8 C9 1.388(4) .
C8 C20 1.392(4) .
C9 C17 1.396(4) .
C10 C15 1.391(4) .
C10 C11 1.395(4) .
C11 C12 1.376(4) .
C12 C13 1.387(4) .
C13 C14 1.392(4) .
C14 C15 1.388(4) .
C14 C16 1.513(4) .
C17 C18 1.389(4) .
C18 C19 1.391(4) .
C19 C20 1.386(4) .
C19 C21 1.500(4) .
C1S O1S 1.246(5) .
C1S N1S 1.326(5) .
C2S N1S 1.467(6) .
C2S C3S 1.502(10) .
C4S N1S 1.479(5) .
C4S C5S 1.502(6) .
