#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/81/4508106.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_4508106
loop_
_publ_author_name
'Mazaj, Matjaž'
'Birsa Čelič, Tadeja'
'Mali, Gregor'
'Rangus, Mojca'
'Kaučič, Venčeslav'
'Zabukovec Logar, Nataša'
_publ_section_title
;
 Control of the Crystallization Process and Structure Dimensionality of
 Mg--Benzene--1,3,5-Tricarboxylates by Tuning Solvent Composition
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3825
_journal_paper_doi               10.1021/cg400929z
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C18 H18 Mg O16'
_chemical_formula_weight         514.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 97.17(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.12860(10)
_cell_length_b                   12.9832(4)
_cell_length_c                   15.1717(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1002.32(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4466
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.18
_exptl_absorpt_correction_T_max  0.9787
_exptl_absorpt_correction_T_min  0.8842
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0381
_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)+(0.0956P)²+0.0814P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1485
_reflns_number_gt                1821
_reflns_number_total             2296
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400929z_si_005.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        1002.31(5)
_cod_original_sg_symbol_H-M      'p 1 21/c 1'
_cod_original_formula_sum        'C18 H18 Mg1 O16'
_cod_database_code               4508106
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.5000 0.0000 0.0000 0.0192(3) Uani 1 2 d S
O1 O 0.0240(3) 0.23519(11) -0.01475(10) 0.0307(4) Uani 1 1 d .
O2 O 0.2838(2) 0.11633(10) 0.05450(9) 0.0247(3) Uani 1 1 d .
O3 O 0.1638(3) 0.58888(13) 0.06963(13) 0.0479(6) Uani 1 1 d .
O4 O 0.5229(3) 0.65304(11) 0.14579(11) 0.0376(4) Uani 1 1 d .
O5 O 1.0441(3) 0.20532(12) 0.25369(11) 0.0384(4) Uani 1 1 d .
O6 O 1.1614(3) 0.36655(11) 0.29016(10) 0.0306(4) Uani 1 1 d .
O7 O 0.8204(3) 0.02839(11) 0.09376(10) 0.0253(3) Uani 1 1 d .
O8 O 0.3622(3) -0.10488(11) 0.08548(9) 0.0280(3) Uani 1 1 d .
C1 C 0.3901(3) 0.29106(14) 0.08696(12) 0.0199(4) Uani 1 1 d .
C2 C 0.3238(3) 0.39447(15) 0.07894(12) 0.0222(4) Uani 1 1 d .
C3 C 0.4769(3) 0.46972(15) 0.12597(12) 0.0225(4) Uani 1 1 d .
C4 C 0.7029(3) 0.44149(15) 0.18185(12) 0.0228(4) Uani 1 1 d .
C5 C 0.7686(3) 0.33718(14) 0.19060(12) 0.0211(4) Uani 1 1 d .
C6 C 0.6131(3) 0.26262(15) 0.14401(12) 0.0213(4) Uani 1 1 d .
C7 C 0.2219(3) 0.20906(14) 0.03819(12) 0.0196(4) Uani 1 1 d .
C8 C 0.3952(4) 0.57966(15) 0.11570(13) 0.0252(4) Uani 1 1 d .
C9 C 1.0094(3) 0.30579(15) 0.25026(12) 0.0225(4) Uani 1 1 d .
H2 H 0.172(4) 0.4182(19) 0.0394(14) 0.026(5) Uiso 1 1 d .
H3 H 0.121(6) 0.641(3) 0.061(2) 0.050(9) Uiso 1 1 d .
H4 H 0.812(5) 0.4947(18) 0.2149(16) 0.031(6) Uiso 1 1 d .
H5 H 1.205(7) 0.186(3) 0.294(2) 0.074(10) Uiso 1 1 d .
H6 H 0.663(4) 0.191(2) 0.1522(15) 0.030(6) Uiso 1 1 d .
H7A H 0.869(6) -0.017(3) 0.141(2) 0.061(9) Uiso 1 1 d .
H7B H 0.983(6) 0.053(3) 0.0848(19) 0.057(8) Uiso 1 1 d .
H8A H 0.226(7) -0.158(3) 0.065(2) 0.069(10) Uiso 1 1 d .
H8B H 0.480(7) -0.142(3) 0.127(2) 0.063(9) 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'
Mg Mg 0.0486 0.0363 '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'
H H 0.0000 0.0000 '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
O8 Mg1 O8 180.00(6) 3_655 .
O8 Mg1 O7 89.45(6) 3_655 3_655
O8 Mg1 O7 90.55(6) . 3_655
O8 Mg1 O7 90.55(6) 3_655 .
O8 Mg1 O7 89.45(6) . .
O7 Mg1 O7 180.0 3_655 .
O8 Mg1 O2 89.31(6) 3_655 3_655
O8 Mg1 O2 90.69(6) . 3_655
O7 Mg1 O2 90.82(5) 3_655 3_655
O7 Mg1 O2 89.18(5) . 3_655
O8 Mg1 O2 90.69(6) 3_655 .
O8 Mg1 O2 89.31(6) . .
O7 Mg1 O2 89.18(5) 3_655 .
O7 Mg1 O2 90.82(5) . .
O2 Mg1 O2 180.0 3_655 .
C7 O2 Mg1 137.75(12) . .
C2 C1 C6 118.92(16) . .
C2 C1 C7 121.51(15) . .
C6 C1 C7 119.54(16) . .
C1 C2 C3 121.20(16) . .
C2 C3 C4 119.92(18) . .
C2 C3 C8 119.03(16) . .
C4 C3 C8 121.06(17) . .
C3 C4 C5 118.93(17) . .
C6 C5 C4 120.68(16) . .
C6 C5 C9 119.78(17) . .
C4 C5 C9 119.54(16) . .
C5 C6 C1 120.34(18) . .
O1 C7 O2 123.03(16) . .
O1 C7 C1 119.32(16) . .
O2 C7 C1 117.63(15) . .
O4 C8 O3 122.79(18) . .
O4 C8 C3 125.58(17) . .
O3 C8 C3 111.63(16) . .
O6 C9 O5 123.21(17) . .
O6 C9 C5 123.71(18) . .
O5 C9 C5 113.07(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O8 2.0650(14) 3_655
Mg1 O8 2.0651(14) .
Mg1 O7 2.0678(16) 3_655
Mg1 O7 2.0678(16) .
Mg1 O2 2.1032(13) 3_655
Mg1 O2 2.1032(13) .
O1 C7 1.260(2) .
O2 C7 1.262(2) .
O3 C8 1.306(2) .
O4 C8 1.212(2) .
O5 C9 1.317(2) .
O6 C9 1.216(2) .
C1 C2 1.387(3) .
C1 C6 1.395(3) .
C1 C7 1.505(2) .
C2 C3 1.393(3) .
C3 C4 1.397(3) .
C3 C8 1.490(3) .
C4 C5 1.398(3) .
C5 C6 1.390(3) .
C5 C9 1.494(3) .
