Electronic Supplementary Material for CrystEngComm
This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Yuan-Gen Yao'
_publ_contact_author_address     
;
Fujian Institution of Research on the Structure of Matter, CAS
Fuzhou
350002
CHINA
;

_publ_contact_author_email       YYG@FJIRSM.AC.CN

_publ_section_title              
;
Homochiral Moganite-type Metal Organic Framework Based
on Unusual (Ag2Cl)n Skeletons
;
loop_
_publ_author_name
'Yuan-Gen Yao'
'Jian-Kai Cheng'
'Zhao-Ji Li'
'Ye-Yan Qin'
'Pei-Xiu Yin'
;
Lei Zhang
;
'Jian Zhang'

data_a
_database_code_depnum_ccdc_archive 'CCDC 675637'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C20 H16 Ag2 Cl N4), N2 O6'
_chemical_formula_sum            'C40 H32 Ag4 Cl2 N10 O6'
_chemical_formula_weight         1251.14

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   C222

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   15.0535(16)
_cell_length_b                   21.8564(19)
_cell_length_c                   3.6939(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1215.3(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1407
_cell_measurement_theta_min      2.7049
_cell_measurement_theta_max      27.4835

_exptl_crystal_description       Prism
_exptl_crystal_colour            White
_exptl_crystal_size_max          0.1700
_exptl_crystal_size_mid          0.1200
_exptl_crystal_size_min          0.0200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             612
_exptl_absorpt_coefficient_mu    1.750
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_process_details   CrystalClear

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean none
_diffrn_standards_number         none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4700
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         27.47
_reflns_number_total             1399
_reflns_number_gt                1194
_reflns_threshold_expression     >2sigma(I)

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

_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^)+(0.0850P)^2^+3.1534P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(11)
_refine_ls_number_reflns         1399
_refine_ls_number_parameters     86
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1374
_refine_ls_wR_factor_gt          0.1310
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.008
_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
Ag1 Ag 0.132758(16) 0.00276(2) -0.46460(14) 0.05711(8) Uani 0.50 1 d P . .
Cl1 Cl 0.0000 0.0000 0.0000 0.0606(3) Uani 1 4 d S . .
N1 N 0.18169(11) 0.09534(7) -0.4422(6) 0.0497(5) Uani 1 1 d . . .
C7 C 0.29363(12) 0.17136(9) -0.5290(9) 0.0478(5) Uani 1 1 d . . .
H7A H 0.3518 0.1804 -0.5946 0.057 Uiso 1 1 calc R . .
C6 C 0.26413(14) 0.11221(9) -0.5318(11) 0.0559(6) Uani 1 1 d . . .
H6A H 0.3039 0.0818 -0.6005 0.067 Uiso 1 1 calc R . .
C5 C 0.23564(13) 0.21785(8) -0.4267(6) 0.0434(6) Uani 1 1 d . . .
C4 C 0.12681(15) 0.13995(11) -0.3319(7) 0.0498(6) Uani 1 1 d . . .
H4A H 0.0699 0.1292 -0.2573 0.060 Uiso 1 1 calc R . .
C3 C 0.14992(15) 0.20008(11) -0.3231(7) 0.0450(6) Uani 1 1 d . . .
H3A H 0.1089 0.2293 -0.2486 0.054 Uiso 1 1 calc R . .
N2 N 0.0000 0.3518(3) 0.0000 0.092(3) Uani 0.50 2 d SPD . .
O1 O 0.0000 0.30546(15) 0.0000 0.0558(12) Uani 0.50 2 d SPD . .
O2 O -0.0060(5) 0.3846(3) -0.2922(16) 0.126(2) Uani 0.50 1 d PD . .

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
Ag1 0.06341(13) 0.03174(10) 0.07618(19) -0.01616(18) 0.0026(2) -0.0046(3)
Cl1 0.0491(4) 0.0755(6) 0.0572(5) 0.000 0.000 0.000
N1 0.0471(8) 0.0362(7) 0.0657(13) -0.0037(9) -0.0013(9) -0.0044(6)
C7 0.0377(8) 0.0443(8) 0.0615(12) 0.0029(14) 0.0027(13) -0.0023(7)
C6 0.0505(10) 0.0401(9) 0.0770(15) -0.0104(16) 0.0088(15) 0.0040(8)
C5 0.0455(9) 0.0351(9) 0.0498(15) 0.0003(8) -0.0006(8) -0.0019(7)
C4 0.0423(10) 0.0457(11) 0.0613(12) -0.0027(10) 0.0034(10) -0.0031(9)
C3 0.0427(10) 0.0396(10) 0.0527(11) -0.0033(9) 0.0051(9) 0.0002(8)
N2 0.031(2) 0.158(7) 0.086(4) 0.000 -0.012(5) 0.000
O1 0.0334(15) 0.0319(15) 0.102(3) 0.000 -0.003(4) 0.000
O2 0.076(2) 0.153(4) 0.150(4) 0.011(4) -0.020(5) -0.024(4)

_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
Ag1 Ag1 0.2879(10) 4_554 ?
Ag1 N1 2.1550(17) . ?
Ag1 N1 2.2929(17) 4_554 ?
Ag1 Cl1 2.6349(4) . ?
Ag1 Cl1 2.8123(5) 1_554 ?
Cl1 Ag1 2.6349(4) 2 ?
Cl1 Ag1 2.6349(4) 4 ?
Cl1 Ag1 2.6349(4) 3 ?
Cl1 Ag1 2.8123(5) 3_554 ?
Cl1 Ag1 2.8123(5) 1_556 ?
Cl1 Ag1 2.8123(5) 4_554 ?
Cl1 Ag1 2.8123(5) 2_556 ?
N1 C6 1.336(3) . ?
N1 C4 1.342(3) . ?
N1 Ag1 2.2929(17) 4_554 ?
C7 C6 1.367(3) . ?
C7 C5 1.392(3) . ?
C7 H7A 0.9300 . ?
C6 H6A 0.9300 . ?
C5 C3 1.401(3) . ?
C5 C5 1.471(4) 6 ?
C4 C3 1.360(3) . ?
C4 H4A 0.9300 . ?
C3 H3A 0.9300 . ?
N2 O1 1.012(6) . ?
N2 O2 1.299(7) 3 ?
N2 O2 1.299(7) . ?
O2 O2 1.546(12) 3_554 ?

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
Ag1 Ag1 N1 115.3(2) 4_554 . ?
Ag1 Ag1 N1 58.2(2) 4_554 4_554 ?
N1 Ag1 N1 140.70(9) . 4_554 ?
Ag1 Ag1 Cl1 125.59(8) 4_554 . ?
N1 Ag1 Cl1 104.82(6) . . ?
N1 Ag1 Cl1 108.67(5) 4_554 . ?
Ag1 Ag1 Cl1 49.63(8) 4_554 1_554 ?
N1 Ag1 Cl1 106.86(6) . 1_554 ?
N1 Ag1 Cl1 95.90(5) 4_554 1_554 ?
Cl1 Ag1 Cl1 85.329(11) . 1_554 ?
Ag1 Cl1 Ag1 177.38(2) 2 4 ?
Ag1 Cl1 Ag1 98.72(2) 2 . ?
Ag1 Cl1 Ag1 81.34(2) 4 . ?
Ag1 Cl1 Ag1 81.34(2) 2 3 ?
Ag1 Cl1 Ag1 98.72(2) 4 3 ?
Ag1 Cl1 Ag1 177.38(2) . 3 ?
Ag1 Cl1 Ag1 4.776(18) 2 3_554 ?
Ag1 Cl1 Ag1 175.953(16) 4 3_554 ?
Ag1 Cl1 Ag1 94.614(11) . 3_554 ?
Ag1 Cl1 Ag1 85.329(11) 3 3_554 ?
Ag1 Cl1 Ag1 175.953(16) 2 1_556 ?
Ag1 Cl1 Ag1 4.776(18) 4 1_556 ?
Ag1 Cl1 Ag1 85.329(11) . 1_556 ?
Ag1 Cl1 Ag1 94.614(11) 3 1_556 ?
Ag1 Cl1 Ag1 177.55(2) 3_554 1_556 ?
Ag1 Cl1 Ag1 94.614(11) 2 4_554 ?
Ag1 Cl1 Ag1 85.329(11) 4 4_554 ?
Ag1 Cl1 Ag1 4.776(18) . 4_554 ?
Ag1 Cl1 Ag1 175.953(16) 3 4_554 ?
Ag1 Cl1 Ag1 90.624(19) 3_554 4_554 ?
Ag1 Cl1 Ag1 89.428(19) 1_556 4_554 ?
Ag1 Cl1 Ag1 85.329(11) 2 2_556 ?
Ag1 Cl1 Ag1 94.614(11) 4 2_556 ?
Ag1 Cl1 Ag1 175.953(16) . 2_556 ?
Ag1 Cl1 Ag1 4.776(18) 3 2_556 ?
Ag1 Cl1 Ag1 89.428(19) 3_554 2_556 ?
Ag1 Cl1 Ag1 90.624(19) 1_556 2_556 ?
Ag1 Cl1 Ag1 177.55(2) 4_554 2_556 ?
C6 N1 C4 116.53(18) . . ?
C6 N1 Ag1 124.55(14) . . ?
C4 N1 Ag1 118.92(15) . . ?
C6 N1 Ag1 121.28(14) . 4_554 ?
C4 N1 Ag1 121.83(14) . 4_554 ?
Ag1 N1 Ag1 6.52(3) . 4_554 ?
C6 C7 C5 119.25(19) . . ?
C6 C7 H7A 120.4 . . ?
C5 C7 H7A 120.4 . . ?
N1 C6 C7 124.1(2) . . ?
N1 C6 H6A 117.9 . . ?
C7 C6 H6A 117.9 . . ?
C7 C5 C3 116.72(18) . . ?
C7 C5 C5 120.9(2) . 6 ?
C3 C5 C5 122.4(2) . 6 ?
N1 C4 C3 123.5(2) . . ?
N1 C4 H4A 118.2 . . ?
C3 C4 H4A 118.2 . . ?
C4 C3 C5 119.8(2) . . ?
C4 C3 H3A 120.1 . . ?
C5 C3 H3A 120.1 . . ?
O1 N2 O2 123.5(3) . 3 ?
O1 N2 O2 123.5(3) . . ?
O2 N2 O2 113.0(7) 3 . ?
N2 O2 O2 144.8(4) . 3_554 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.206
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.155


