#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:10:49 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179617 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/81/4508105.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_4508105
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 H6 Mg3 O12'
_chemical_formula_weight         487.15
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                66.135(4)
_cell_angle_beta                 66.148(4)
_cell_angle_gamma                66.148(4)
_cell_formula_units_Z            1
_cell_length_a                   7.7922(2)
_cell_length_b                   7.7932(2)
_cell_length_c                   7.7929(2)
_cell_measurement_temperature    293(2)
_cell_volume                     379.06(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.1001
_diffrn_reflns_av_sigmaI/netI    0.1158
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2862
_diffrn_reflns_theta_full        27.31
_diffrn_reflns_theta_max         27.31
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_T_max  0.9975
_exptl_absorpt_correction_T_min  0.9938
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    2.13
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             126
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         1631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1413
_refine_ls_R_factor_gt           0.0854
_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)+(0.1205P)²+0.8892P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2111
_refine_ls_wR_factor_ref         0.2552
_reflns_number_gt                1020
_reflns_number_total             1631
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400929z_si_004.cif
_cod_data_source_block           k1325
_cod_original_cell_volume        379.056(17)
_cod_original_sg_symbol_H-M      'p -1'
_cod_database_code               4508105
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 -0.1617(3) -0.1626(3) 1.3383(3) 0.0283(6) Uani 1 1 d .
Mg2 Mg 0.0000 0.0000 0.5000 0.0250(7) Uani 1 2 d S
O1 O -0.2221(7) 0.5843(7) 0.4787(7) 0.0338(11) Uani 1 1 d .
O2 O -0.1030(6) 0.2592(6) 0.5728(6) 0.0298(11) Uani 1 1 d .
O3 O -0.4147(6) -0.0212(7) 1.2765(6) 0.0319(11) Uani 1 1 d .
O4 O -0.7405(6) 0.0737(7) 1.3969(6) 0.0313(11) Uani 1 1 d .
O5 O -1.0217(7) 0.7776(7) 1.0843(6) 0.0340(11) Uani 1 1 d .
O6 O -0.9275(6) 0.8963(6) 0.7596(6) 0.0295(10) Uani 1 1 d .
C1 C -0.4283(8) 0.4051(9) 0.7455(8) 0.0258(13) Uani 1 1 d .
C2 C -0.4284(9) 0.2443(9) 0.9077(9) 0.0260(13) Uani 1 1 d .
C3 C -0.5941(8) 0.2453(9) 1.0733(8) 0.0239(13) Uani 1 1 d .
C4 C -0.7570(9) 0.4077(9) 1.0717(9) 0.0257(13) Uani 1 1 d .
C5 C -0.7557(8) 0.5725(9) 0.9068(9) 0.0261(13) Uani 1 1 d .
C6 C -0.5922(9) 0.5710(10) 0.7442(9) 0.0259(13) Uani 1 1 d .
C7 C -0.2386(9) 0.4175(9) 0.5836(9) 0.0263(13) Uani 1 1 d .
C8 C -0.5828(9) 0.0830(9) 1.2614(9) 0.0259(13) Uani 1 1 d .
C9 C -0.9161(8) 0.7618(9) 0.9176(9) 0.0241(13) Uani 1 1 d .
H1 H -0.339(14) 0.124(15) 0.904(13) 0.058(15) Uiso 1 1 d .
H2 H -0.866(13) 0.360(14) 1.199(14) 0.058(15) Uiso 1 1 d .
H3 H -0.586(13) 0.663(14) 0.625(15) 0.058(15) 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'
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'
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
O1 Mg1 O5 94.5(2) 1_546 1_645
O1 Mg1 O3 94.7(2) 1_546 .
O5 Mg1 O3 94.1(2) 1_645 .
O1 Mg1 O4 94.6(2) 1_546 2_458
O5 Mg1 O4 167.0(2) 1_645 2_458
O3 Mg1 O4 94.38(19) . 2_458
O1 Mg1 O2 94.4(2) 1_546 2_557
O5 Mg1 O2 94.83(19) 1_645 2_557
O3 Mg1 O2 166.7(2) . 2_557
O4 Mg1 O2 75.22(17) 2_458 2_557
O1 Mg1 O6 166.9(2) 1_546 2_467
O5 Mg1 O6 94.3(2) 1_645 2_467
O3 Mg1 O6 94.4(2) . 2_467
O4 Mg1 O6 75.26(18) 2_458 2_467
O2 Mg1 O6 75.10(17) 2_557 2_467
O1 Mg1 Mg2 122.12(17) 1_546 1_556
O5 Mg1 Mg2 122.14(18) 1_645 1_556
O3 Mg1 Mg2 121.94(17) . 1_556
O4 Mg1 Mg2 44.89(13) 2_458 1_556
O2 Mg1 Mg2 44.74(12) 2_557 1_556
O6 Mg1 Mg2 44.74(12) 2_467 1_556
O2 Mg2 O2 180.0(2) 2_556 .
O2 Mg2 O6 80.25(17) 2_556 2_466
O2 Mg2 O6 99.75(17) . 2_466
O2 Mg2 O6 99.75(17) 2_556 1_645
O2 Mg2 O6 80.25(17) . 1_645
O6 Mg2 O6 180.00(10) 2_466 1_645
O2 Mg2 O4 80.01(17) 2_556 2_457
O2 Mg2 O4 99.99(17) . 2_457
O6 Mg2 O4 80.28(18) 2_466 2_457
O6 Mg2 O4 99.72(18) 1_645 2_457
O2 Mg2 O4 99.99(17) 2_556 1_654
O2 Mg2 O4 80.01(17) . 1_654
O6 Mg2 O4 99.72(18) 2_466 1_654
O6 Mg2 O4 80.28(18) 1_645 1_654
O4 Mg2 O4 180.0 2_457 1_654
O2 Mg2 Mg1 47.94(13) 2_556 1_554
O2 Mg2 Mg1 132.06(13) . 1_554
O6 Mg2 Mg1 48.25(14) 2_466 1_554
O6 Mg2 Mg1 131.75(14) 1_645 1_554
O4 Mg2 Mg1 47.93(13) 2_457 1_554
O4 Mg2 Mg1 132.07(13) 1_654 1_554
O2 Mg2 Mg1 132.06(13) 2_556 2_557
O2 Mg2 Mg1 47.94(13) . 2_557
O6 Mg2 Mg1 131.75(14) 2_466 2_557
O6 Mg2 Mg1 48.25(14) 1_645 2_557
O4 Mg2 Mg1 132.07(13) 2_457 2_557
O4 Mg2 Mg1 47.93(13) 1_654 2_557
Mg1 Mg2 Mg1 180.0 1_554 2_557
C7 O1 Mg1 169.6(5) . 1_564
C7 O2 Mg2 147.2(4) . .
C7 O2 Mg1 125.4(4) . 2_557
Mg2 O2 Mg1 87.32(16) . 2_557
C8 O3 Mg1 169.4(4) . .
C8 O4 Mg2 146.6(4) . 1_456
C8 O4 Mg1 126.2(4) . 2_458
Mg2 O4 Mg1 87.19(16) 1_456 2_458
C9 O5 Mg1 169.1(5) . 1_465
C9 O6 Mg2 147.8(5) . 1_465
C9 O6 Mg1 125.2(4) . 2_467
Mg2 O6 Mg1 87.01(17) 1_465 2_467
C2 C1 C6 120.3(6) . .
C2 C1 C7 119.4(5) . .
C6 C1 C7 119.4(6) . .
C1 C2 C3 120.0(6) . .
C4 C3 C2 119.9(6) . .
C4 C3 C8 119.7(5) . .
C2 C3 C8 119.8(5) . .
C3 C4 C5 120.0(6) . .
C6 C5 C4 119.9(6) . .
C6 C5 C9 119.3(6) . .
C4 C5 C9 120.1(5) . .
C5 C6 C1 120.0(6) . .
O1 C7 O2 124.5(6) . .
O1 C7 C1 117.7(5) . .
O2 C7 C1 117.6(6) . .
O3 C8 O4 125.1(6) . .
O3 C8 C3 116.9(6) . .
O4 C8 C3 117.7(5) . .
O5 C9 O6 124.7(5) . .
O5 C9 C5 117.2(5) . .
O6 C9 C5 118.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1 1.975(5) 1_546
Mg1 O5 1.978(5) 1_645
Mg1 O3 1.978(5) .
Mg1 O4 2.186(5) 2_458
Mg1 O2 2.186(5) 2_557
Mg1 O6 2.197(5) 2_467
Mg1 Mg2 2.941(2) 1_556
Mg2 O2 2.072(4) 2_556
Mg2 O2 2.072(4) .
Mg2 O6 2.073(4) 2_466
Mg2 O6 2.073(4) 1_645
Mg2 O4 2.078(5) 2_457
Mg2 O4 2.078(5) 1_654
Mg2 Mg1 2.941(2) 1_554
Mg2 Mg1 2.941(2) 2_557
O1 C7 1.251(8) .
O1 Mg1 1.975(5) 1_564
O2 C7 1.267(7) .
O2 Mg1 2.186(5) 2_557
O3 C8 1.255(7) .
O4 C8 1.261(8) .
O4 Mg2 2.078(5) 1_456
O4 Mg1 2.186(5) 2_458
O5 C9 1.250(7) .
O5 Mg1 1.978(5) 1_465
O6 C9 1.262(8) .
O6 Mg2 2.073(4) 1_465
O6 Mg1 2.197(5) 2_467
C1 C2 1.373(9) .
C1 C6 1.403(9) .
C1 C7 1.514(8) .
C2 C3 1.409(8) .
C3 C4 1.384(8) .
C3 C8 1.506(8) .
C4 C5 1.402(9) .
C5 C6 1.386(9) .
C5 C9 1.507(8) .
