#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:35:37 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179068 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/30/4303078.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_4303078
loop_
_publ_author_name
'Zhiyong Guo'
'Guanghua Li'
'Liang Zhou'
'Shenqqun Su'
'Yongqian Lei'
'Song Dang'
'Hongjie Zhang'
_publ_section_title
;
Magnesium-Based 3D Metal-Organic Framework Exhibiting Hydrogen-Sorption
Hysteresis
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8069
_journal_page_last               8071
_journal_paper_doi               10.1021/ic901056d
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C30 H22 Mg3 O16'
_chemical_formula_sum            'C30 H22 Mg3 O16'
_chemical_formula_weight         711.41
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   31.642(5)
_cell_length_b                   31.642(5)
_cell_length_c                   14.873(3)
_cell_measurement_reflns_used    7091
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      1.29
_cell_volume                     12896(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27475
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.29
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.9804
_exptl_absorpt_correction_T_min  0.9656
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.824
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3294
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.168
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         7091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0912P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1561
_reflns_number_gt                4499
_reflns_number_total             7091
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901056d_si_001.cif
_cod_data_source_block           aaa
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4303078
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'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'
'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'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-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'
'-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'
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 0.5000 0.5000 1.0000 0.01960(18) Uani 1 2 d S . .
Mg2 Mg 0.54448(2) 0.41473(2) 1.03098(4) 0.02567(16) Uani 1 1 d . . .
O1 O 0.56267(4) 0.49149(4) 1.01819(7) 0.0233(3) Uani 1 1 d . . .
O2 O 0.60781(5) 0.46280(5) 0.96320(10) 0.0385(3) Uani 1 1 d . . .
O3 O 0.77839(4) 0.64168(4) 0.76348(8) 0.0260(3) Uani 1 1 d . . .
O4 O 0.73345(6) 0.56035(5) 0.74988(11) 0.0555(5) Uani 1 1 d . . .
O5 O 0.68052(5) 0.79802(4) 1.22992(8) 0.0298(3) Uani 1 1 d . . .
O6 O 0.75904(6) 0.82035(7) 1.22642(13) 0.0691(6) Uani 1 1 d . . .
O7 O 0.58534(9) 0.42845(9) 1.14515(12) 0.0796(7) Uani 1 1 d . . .
O8 O 0.54557(10) 0.35121(8) 1.01447(16) 0.0853(7) Uani 1 1 d . . .
C1 C 0.63977(6) 0.54776(6) 0.95052(11) 0.0241(4) Uani 1 1 d . . .
C2 C 0.67296(6) 0.55214(6) 0.88524(12) 0.0244(4) Uani 1 1 d . . .
C3 C 0.71072(6) 0.59762(6) 0.86008(11) 0.0244(4) Uani 1 1 d . . .
C4 C 0.71626(6) 0.63874(6) 0.90391(12) 0.0270(4) Uani 1 1 d . . .
C5 C 0.68340(6) 0.63478(6) 0.97061(12) 0.0269(4) Uani 1 1 d . . .
C6 C 0.64405(6) 0.58907(6) 0.99133(12) 0.0260(4) Uani 1 1 d . . .
C7 C 0.60057(6) 0.49791(6) 0.97755(11) 0.0248(4) Uani 1 1 d . . .
C8 C 0.74388(6) 0.60067(7) 0.78486(12) 0.0273(4) Uani 1 1 d . . .
C9 C 0.69127(7) 0.67822(6) 1.02269(13) 0.0310(4) Uani 1 1 d . . .
C10 C 0.73747(8) 0.71161(9) 1.0512(2) 0.0590(8) Uani 1 1 d . . .
C11 C 0.74500(8) 0.74911(9) 1.1084(2) 0.0579(8) Uani 1 1 d . . .
C12 C 0.70653(7) 0.75439(7) 1.13766(13) 0.0327(4) Uani 1 1 d . . .
C13 C 0.66066(7) 0.72220(7) 1.10635(13) 0.0309(4) Uani 1 1 d . . .
C14 C 0.65292(7) 0.68448(7) 1.04895(13) 0.0316(4) Uani 1 1 d . . .
C15 C 0.71549(7) 0.79410(7) 1.20337(13) 0.0333(4) Uani 1 1 d . . .
H2 H 0.6668(11) 0.5239(11) 0.859(2) 0.080 Uiso 1 1 d . . .
H4 H 0.7447(10) 0.6718(11) 0.8840(18) 0.080 Uiso 1 1 d . . .
H6 H 0.6193(11) 0.5834(10) 1.0318(19) 0.080 Uiso 1 1 d . . .
H7A H 0.5841(10) 0.4424(10) 1.208(2) 0.080 Uiso 1 1 d . . .
H7B H 0.6064(10) 0.4133(10) 1.186(2) 0.080 Uiso 1 1 d . . .
H8A H 0.5506(11) 0.3297(11) 0.967(2) 0.080 Uiso 1 1 d . . .
H8B H 0.5061(11) 0.3196(11) 1.004(2) 0.080 Uiso 1 1 d . . .
H10 H 0.7605(11) 0.7109(11) 1.0218(19) 0.080 Uiso 1 1 d . . .
H11 H 0.7709(11) 0.7644(11) 1.134(2) 0.080 Uiso 1 1 d . . .
H13 H 0.6324(11) 0.7244(10) 1.1285(19) 0.080 Uiso 1 1 d . . .
H14 H 0.6311(11) 0.6698(11) 1.029(2) 0.080 Uiso 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'
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'
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
O5 Mg1 O5 180.00(7) 8_654 14_457 ?
O5 Mg1 O3 92.12(5) 8_654 6_565 ?
O5 Mg1 O3 87.88(5) 14_457 6_565 ?
O5 Mg1 O3 87.88(5) 8_654 18_546 ?
O5 Mg1 O3 92.12(5) 14_457 18_546 ?
O3 Mg1 O3 180.00(6) 6_565 18_546 ?
O5 Mg1 O1 89.86(5) 8_654 10_667 ?
O5 Mg1 O1 90.14(5) 14_457 10_667 ?
O3 Mg1 O1 92.62(4) 6_565 10_667 ?
O3 Mg1 O1 87.38(4) 18_546 10_667 ?
O5 Mg1 O1 90.14(5) 8_654 . ?
O5 Mg1 O1 89.86(5) 14_457 . ?
O3 Mg1 O1 87.38(4) 6_565 . ?
O3 Mg1 O1 92.62(4) 18_546 . ?
O1 Mg1 O1 180.0 10_667 . ?
O5 Mg1 Mg2 67.25(4) 8_654 10_667 ?
O5 Mg1 Mg2 112.75(4) 14_457 10_667 ?
O3 Mg1 Mg2 69.67(3) 6_565 10_667 ?
O3 Mg1 Mg2 110.33(3) 18_546 10_667 ?
O1 Mg1 Mg2 33.72(3) 10_667 10_667 ?
O1 Mg1 Mg2 146.28(3) . 10_667 ?
O5 Mg1 Mg2 112.75(4) 8_654 . ?
O5 Mg1 Mg2 67.25(4) 14_457 . ?
O3 Mg1 Mg2 110.33(3) 6_565 . ?
O3 Mg1 Mg2 69.67(3) 18_546 . ?
O1 Mg1 Mg2 146.28(3) 10_667 . ?
O1 Mg1 Mg2 33.72(3) . . ?
Mg2 Mg1 Mg2 180.0 10_667 . ?
O6 Mg2 O4 93.49(9) 14_457 18_546 ?
O6 Mg2 O8 102.71(9) 14_457 . ?
O4 Mg2 O8 88.55(9) 18_546 . ?
O6 Mg2 O7 88.61(10) 14_457 . ?
O4 Mg2 O7 177.31(8) 18_546 . ?
O8 Mg2 O7 89.36(10) . . ?
O6 Mg2 O2 156.81(7) 14_457 . ?
O4 Mg2 O2 90.35(7) 18_546 . ?
O8 Mg2 O2 100.25(8) . . ?
O7 Mg2 O2 88.37(8) . . ?
O6 Mg2 O1 95.50(6) 14_457 . ?
O4 Mg2 O1 88.68(6) 18_546 . ?
O8 Mg2 O1 161.72(8) . . ?
O7 Mg2 O1 92.79(8) . . ?
O2 Mg2 O1 61.70(5) . . ?
O6 Mg2 C7 126.21(7) 14_457 . ?
O4 Mg2 C7 90.12(7) 18_546 . ?
O8 Mg2 C7 131.05(9) . . ?
O7 Mg2 C7 89.99(8) . . ?
O2 Mg2 C7 30.82(5) . . ?
O1 Mg2 C7 30.89(5) . . ?
O6 Mg2 Mg1 70.92(5) 14_457 . ?
O4 Mg2 Mg1 69.68(4) 18_546 . ?
O8 Mg2 Mg1 156.44(9) . . ?
O7 Mg2 Mg1 112.65(7) . . ?
O2 Mg2 Mg1 89.13(4) . . ?
O1 Mg2 Mg1 32.71(3) . . ?
C7 Mg2 Mg1 60.36(4) . . ?
C7 O1 Mg1 141.27(11) . . ?
C7 O1 Mg2 85.56(10) . . ?
Mg1 O1 Mg2 113.57(5) . . ?
C7 O2 Mg2 91.69(11) . . ?
C8 O3 Mg1 134.41(11) . 8_654 ?
C8 O4 Mg2 137.32(13) . 17_556 ?
C15 O5 Mg1 136.98(12) . 6_565 ?
C15 O6 Mg2 136.82(14) . 15_557 ?
Mg2 O7 H7A 133.0(16) . . ?
Mg2 O7 H7B 140.7(14) . . ?
H7A O7 H7B 82(2) . . ?
Mg2 O8 H8A 143.7(16) . . ?
Mg2 O8 H8B 109.1(15) . . ?
H8A O8 H8B 78(2) . . ?
C6 C1 C2 120.09(16) . . ?
C6 C1 C7 121.08(15) . . ?
C2 C1 C7 118.80(15) . . ?
C3 C2 C1 120.67(16) . . ?
C3 C2 H2 124.1(19) . . ?
C1 C2 H2 115.1(19) . . ?
C2 C3 C4 119.13(15) . . ?
C2 C3 C8 118.64(15) . . ?
C4 C3 C8 122.22(16) . . ?
C3 C4 C5 120.72(16) . . ?
C3 C4 H4 117.1(15) . . ?
C5 C4 H4 122.2(15) . . ?
C6 C5 C4 119.32(16) . . ?
C6 C5 C9 119.66(15) . . ?
C4 C5 C9 120.95(16) . . ?
C1 C6 C5 119.88(16) . . ?
C1 C6 H6 115.2(18) . . ?
C5 C6 H6 124.9(18) . . ?
O2 C7 O1 120.99(16) . . ?
O2 C7 C1 117.68(15) . . ?
O1 C7 C1 121.20(15) . . ?
O2 C7 Mg2 57.49(9) . . ?
O1 C7 Mg2 63.54(9) . . ?
C1 C7 Mg2 172.64(12) . . ?
O3 C8 O4 126.69(16) . . ?
O3 C8 C3 118.39(15) . . ?
O4 C8 C3 114.92(16) . . ?
C10 C9 C14 118.43(17) . . ?
C10 C9 C5 119.58(17) . . ?
C14 C9 C5 121.84(16) . . ?
C9 C10 C11 120.72(19) . . ?
C9 C10 H10 114(2) . . ?
C11 C10 H10 124(2) . . ?
C12 C11 C10 121.0(2) . . ?
C12 C11 H11 118(2) . . ?
C10 C11 H11 119(2) . . ?
C13 C12 C11 118.21(18) . . ?
C13 C12 C15 121.92(17) . . ?
C11 C12 C15 119.86(18) . . ?
C12 C13 C14 120.95(17) . . ?
C12 C13 H13 119.6(16) . . ?
C14 C13 H13 119.3(17) . . ?
C9 C14 C13 120.56(17) . . ?
C9 C14 H14 116(3) . . ?
C13 C14 H14 123(3) . . ?
O5 C15 O6 126.13(17) . . ?
O5 C15 C12 119.13(17) . . ?
O6 C15 C12 114.74(17) . . ?
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 O5 2.0728(12) 8_654 ?
Mg1 O5 2.0728(12) 14_457 ?
Mg1 O3 2.0847(11) 6_565 ?
Mg1 O3 2.0847(11) 18_546 ?
Mg1 O1 2.1476(12) 10_667 ?
Mg1 O1 2.1476(12) . ?
Mg1 Mg2 3.6428(8) 10_667 ?
Mg1 Mg2 3.6428(8) . ?
Mg2 O6 1.9570(16) 14_457 ?
Mg2 O4 1.9978(15) 18_546 ?
Mg2 O8 2.0422(19) . ?
Mg2 O7 2.0450(19) . ?
Mg2 O2 2.0729(15) . ?
Mg2 O1 2.2063(13) . ?
Mg2 C7 2.4570(18) . ?
O1 C7 1.265(2) . ?
O2 C7 1.259(2) . ?
O3 C8 1.249(2) . ?
O3 Mg1 2.0847(11) 8_654 ?
O4 C8 1.259(2) . ?
O4 Mg2 1.9979(15) 17_556 ?
O5 C15 1.238(2) . ?
O5 Mg1 2.0729(12) 6_565 ?
O6 C15 1.250(2) . ?
O6 Mg2 1.9570(16) 15_557 ?
O7 H7A 1.05(3) . ?
O7 H7B 1.16(3) . ?
O8 H8A 1.05(3) . ?
O8 H8B 1.16(3) . ?
C1 C6 1.385(2) . ?
C1 C2 1.385(2) . ?
C1 C7 1.494(2) . ?
C2 C3 1.385(2) . ?
C2 H2 0.90(3) . ?
C3 C4 1.386(2) . ?
C3 C8 1.504(2) . ?
C4 C5 1.397(2) . ?
C4 H4 1.02(3) . ?
C5 C6 1.392(2) . ?
C5 C9 1.486(2) . ?
C6 H6 0.93(3) . ?
C9 C10 1.374(3) . ?
C9 C14 1.380(3) . ?
C10 C11 1.381(3) . ?
C10 H10 0.86(3) . ?
C11 C12 1.379(3) . ?
C11 H11 0.81(3) . ?
C12 C13 1.372(3) . ?
C12 C15 1.503(2) . ?
C13 C14 1.386(3) . ?
C13 H13 0.99(3) . ?
C14 H14 0.68(3) . ?
