#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:54:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179517 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/14/4341430.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_4341430
loop_
_publ_author_name
'Dong, Xi-Yan'
'Hu, Xiao-Peng'
'Yao, Hong-Chang'
'Zang, Shuang-Quan'
'Hou, Hong-Wei'
'Mak, Thomas C.W.'
_publ_section_title
;
 Alkaline Earth Metal (Mg, Sr, Ba)--Organic Frameworks Based on
 2,2′,6,6′-Tetracarboxybiphenyl for Proton Conduction
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              141103102542005
_journal_paper_doi               10.1021/ic5017593
_journal_year                    2014
_chemical_formula_sum            'C8 H19 Mg O12'
_chemical_formula_weight         331.54
_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                 92.355(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.020(2)
_cell_length_b                   7.7962(9)
_cell_length_c                   19.565(2)
_cell_measurement_reflns_used    1308
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.1270
_cell_measurement_theta_min      3.4770
_cell_volume                     2898.7(5)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5687
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2523
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0982
_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)+(0.1084P)²+51.0912P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2469
_refine_ls_wR_factor_ref         0.2603
_reflns_number_gt                1961
_reflns_number_total             2523
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5017593_si_002.cif
_cod_data_source_block           Mg-BPTC
_cod_original_cell_volume        2898.7(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4341430
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 0.0000 0.7532(3) 0.2500 0.0152(6) Uani 1 2 d S
Mg2 Mg 0.0000 0.5000 0.5000 0.0191(7) Uani 1 2 d S
O1 O 0.0010(2) 0.5702(5) 0.32950(19) 0.0198(9) Uani 1 1 d .
O2 O 0.0527(2) 0.4174(5) 0.4139(2) 0.0230(10) Uani 1 1 d .
O3 O -0.0045(2) -0.0696(5) 0.1700(2) 0.0219(10) Uani 1 1 d .
O4 O 0.0492(3) 0.0662(6) 0.0872(2) 0.0330(12) Uani 1 1 d .
O1W O 0.1070(2) 0.7454(6) 0.2487(2) 0.0288(10) Uani 1 1 d .
H1WB H 0.1245 0.7750 0.2876 0.043 Uiso 1 1 d R
H1WA H 0.1222 0.7603 0.2195 0.043 Uiso 1 1 d R
O2W O -0.0912(2) 0.3763(6) 0.4595(2) 0.0298(11) Uani 1 1 d .
H2WC H -0.0829 0.2698 0.4548 0.045 Uiso 1 1 d R
H2WA H -0.1167 0.4121 0.4378 0.045 Uiso 1 1 d R
O3W O -0.0316(3) 0.7184(6) 0.4495(2) 0.0398(14) Uani 1 1 d .
H3WB H -0.0350 0.6984 0.4067 0.060 Uiso 1 1 d R
H3WC H -0.0702 0.7475 0.4628 0.060 Uiso 1 1 d R
O4W O 0.1769(3) 0.5902(7) 0.1387(2) 0.0393(13) Uani 1 1 d .
H4WB H 0.1436 0.5735 0.1462 0.059 Uiso 1 1 d R
H4WA H 0.2091 0.5421 0.1401 0.059 Uiso 1 1 d R
O5W O 0.1930(3) 0.8958(7) 0.3524(3) 0.0397(13) Uani 1 1 d .
H5WB H 0.2007 0.8085 0.3776 0.059 Uiso 1 1 d R
H5WC H 0.1675 0.9532 0.3788 0.059 Uiso 1 1 d R
O6W O 0.1095(3) 0.0858(6) 0.4407(2) 0.0379(12) Uani 1 1 d .
H6WA H 0.0883 0.1783 0.4295 0.057 Uiso 1 1 d R
H6WB H 0.0809 0.0475 0.4677 0.057 Uiso 1 1 d R
O7W O 0.2127(3) 0.8520(7) 0.0450(3) 0.0522(15) Uani 1 1 d .
H7WA H 0.2148 0.7793 0.0702 0.078 Uiso 1 1 d R
H7WC H 0.1743 0.8522 0.0269 0.078 Uiso 1 1 d R
O8W O 0.2080(3) 0.6511(7) 0.4554(3) 0.0491(15) Uani 1 1 d .
H8WD H 0.1783 0.6444 0.4770 0.059 Uiso 1 1 d R
H8WA H 0.2376 0.5696 0.4587 0.074 Uiso 1 1 d R
C1 C 0.0781(3) 0.3442(7) 0.2997(3) 0.0130(11) Uani 1 1 d .
C2 C 0.0397(3) 0.2477(7) 0.2504(2) 0.0103(11) Uani 1 1 d .
C3 C 0.0761(3) 0.1561(7) 0.2018(3) 0.0144(12) Uani 1 1 d .
C4 C 0.1498(3) 0.1615(8) 0.2021(3) 0.0216(13) Uani 1 1 d .
H4 H 0.1738 0.1045 0.1684 0.026 Uiso 1 1 calc R
C5 C 0.1866(3) 0.2523(9) 0.2528(3) 0.0277(15) Uani 1 1 d .
H5 H 0.2355 0.2527 0.2538 0.033 Uiso 1 1 calc R
C6 C 0.1518(3) 0.3419(7) 0.3018(3) 0.0201(13) Uani 1 1 d .
H6 H 0.1772 0.4007 0.3361 0.024 Uiso 1 1 calc R
C7 C 0.0410(3) 0.4520(7) 0.3514(3) 0.0163(12) Uani 1 1 d .
C8 C 0.0377(3) 0.0421(7) 0.1500(3) 0.0185(13) 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'
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
O1W Mg1 O1W 176.6(3) 2 .
O1W Mg1 O3 91.14(17) 2 2_565
O1W Mg1 O3 91.12(17) . 2_565
O1W Mg1 O3 91.12(17) 2 1_565
O1W Mg1 O3 91.14(17) . 1_565
O3 Mg1 O3 97.1(2) 2_565 1_565
O1W Mg1 O1 90.62(17) 2 2
O1W Mg1 O1 87.07(17) . 2
O3 Mg1 O1 177.89(18) 2_565 2
O3 Mg1 O1 84.01(15) 1_565 2
O1W Mg1 O1 87.07(17) 2 .
O1W Mg1 O1 90.62(17) . .
O3 Mg1 O1 84.01(15) 2_565 .
O3 Mg1 O1 177.89(18) 1_565 .
O1 Mg1 O1 94.9(2) 2 .
O3W Mg2 O3W 180.0(2) . 5_566
O3W Mg2 O2 90.47(17) . .
O3W Mg2 O2 89.53(16) 5_566 .
O3W Mg2 O2 89.53(16) . 5_566
O3W Mg2 O2 90.47(17) 5_566 5_566
O2 Mg2 O2 180.000(1) . 5_566
O3W Mg2 O2W 88.7(2) . .
O3W Mg2 O2W 91.3(2) 5_566 .
O2 Mg2 O2W 88.30(17) . .
O2 Mg2 O2W 91.70(17) 5_566 .
O3W Mg2 O2W 91.3(2) . 5_566
O3W Mg2 O2W 88.7(2) 5_566 5_566
O2 Mg2 O2W 91.70(17) . 5_566
O2 Mg2 O2W 88.30(17) 5_566 5_566
O2W Mg2 O2W 180.00(14) . 5_566
C7 O1 Mg1 137.1(4) . .
C7 O2 Mg2 129.9(4) . .
C8 O3 Mg1 133.2(4) . 1_545
Mg1 O1W H1WB 109.6 . .
Mg1 O1W H1WA 118.5 . .
H1WB O1W H1WA 123.8 . .
Mg2 O2W H2WC 109.5 . .
Mg2 O2W H2WA 126.3 . .
H2WC O2W H2WA 117.3 . .
Mg2 O3W H3WB 109.3 . .
Mg2 O3W H3WC 109.0 . .
H3WB O3W H3WC 109.4 . .
H4WB O4W H4WA 134.7 . .
H5WB O5W H5WC 99.1 . .
H6WB O6W H6WA 98.8 . .
H6WB O6W H6WB 0.0 . .
H6WA O6W H6WB 98.8 . .
H7WA O7W H7WC 108.4 . .
H8WD O8W H8WA 115.7 . .
C6 C1 C2 120.4(5) . .
C6 C1 C7 118.8(5) . .
C2 C1 C7 120.9(5) . .
C3 C2 C1 118.9(5) . .
C3 C2 C2 121.2(5) . 2
C1 C2 C2 119.9(5) . 2
C2 C3 C4 120.4(5) . .
C2 C3 C8 121.1(5) . .
C4 C3 C8 118.4(5) . .
C5 C4 C3 119.6(5) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C6 C5 C4 121.0(5) . .
C6 C5 H5 119.5 . .
C4 C5 H5 119.5 . .
C5 C6 C1 119.6(5) . .
C5 C6 H6 120.2 . .
C1 C6 H6 120.2 . .
O1 C7 O2 124.4(5) . .
O1 C7 C1 118.1(5) . .
O2 C7 C1 117.5(5) . .
O3 C8 O4 122.7(6) . .
O3 C8 C3 119.7(5) . .
O4 C8 C3 117.6(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1W 2.037(4) 2
Mg1 O1W 2.037(4) .
Mg1 O3 2.087(4) 2_565
Mg1 O3 2.087(4) 1_565
Mg1 O1 2.110(4) 2
Mg1 O1 2.110(4) .
Mg2 O3W 2.047(4) .
Mg2 O3W 2.047(4) 5_566
Mg2 O2 2.096(4) .
Mg2 O2 2.096(4) 5_566
Mg2 O2W 2.111(4) .
Mg2 O2W 2.111(4) 5_566
O1 C7 1.260(7) .
O2 C7 1.264(7) .
O3 C8 1.257(7) .
O3 Mg1 2.087(4) 1_545
O4 C8 1.273(7) .
O1W H1WB 0.8497 .
O1W H1WA 0.6600 .
O2W H2WC 0.8501 .
O2W H2WA 0.6900 .
O3W H3WB 0.8501 .
O3W H3WC 0.8201 .
O4W H4WB 0.6700 .
O4W H4WA 0.7166 .
O5W H5WB 0.8497 .
O5W H5WC 0.8506 .
O6W H6WB 0.8302 .
O6W H6WA 0.8504 .
O6W H6WB 0.8302 .
O7W H7WA 0.7501 .
O7W H7WC 0.7997 .
O8W H8WD 0.7201 .
O8W H8WA 0.8491 .
C1 C6 1.401(8) .
C1 C2 1.404(7) .
C1 C7 1.512(7) .
C2 C3 1.396(7) .
C2 C2 1.509(10) 2
C3 C4 1.401(8) .
C3 C8 1.513(8) .
C4 C5 1.386(9) .
C4 H4 0.9300 .
C5 C6 1.377(9) .
C5 H5 0.9300 .
C6 H6 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1W Mg1 O1 C7 152.2(5) 2 .
O1W Mg1 O1 C7 -25.3(5) . .
O3 Mg1 O1 C7 -116.3(5) 2_565 .
O3 Mg1 O1 C7 121(5) 1_565 .
O1 Mg1 O1 C7 61.9(5) 2 .
O3W Mg2 O2 C7 -26.4(5) . .
O3W Mg2 O2 C7 153.6(5) 5_566 .
O2 Mg2 O2 C7 -102(100) 5_566 .
O2W Mg2 O2 C7 62.3(5) . .
O2W Mg2 O2 C7 -117.7(5) 5_566 .
C6 C1 C2 C3 -2.9(8) . .
C7 C1 C2 C3 177.3(5) . .
C6 C1 C2 C2 178.5(4) . 2
C7 C1 C2 C2 -1.3(7) . 2
C1 C2 C3 C4 -0.4(8) . .
C2 C2 C3 C4 178.1(4) 2 .
C1 C2 C3 C8 176.6(5) . .
C2 C2 C3 C8 -4.9(7) 2 .
C2 C3 C4 C5 2.9(8) . .
C8 C3 C4 C5 -174.1(5) . .
C3 C4 C5 C6 -2.1(9) . .
C4 C5 C6 C1 -1.2(9) . .
C2 C1 C6 C5 3.7(8) . .
C7 C1 C6 C5 -176.4(5) . .
Mg1 O1 C7 O2 141.6(5) . .
Mg1 O1 C7 C1 -38.1(8) . .
Mg2 O2 C7 O1 13.0(8) . .
Mg2 O2 C7 C1 -167.4(4) . .
C6 C1 C7 O1 119.7(6) . .
C2 C1 C7 O1 -60.4(7) . .
C6 C1 C7 O2 -60.0(7) . .
C2 C1 C7 O2 119.9(6) . .
Mg1 O3 C8 O4 137.1(5) 1_545 .
Mg1 O3 C8 C3 -43.7(7) 1_545 .
C2 C3 C8 O3 -52.4(7) . .
C4 C3 C8 O3 124.6(6) . .
C2 C3 C8 O4 126.7(6) . .
C4 C3 C8 O4 -56.2(7) . .
