#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:00:20 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179608 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/72/4507246.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_4507246
loop_
_publ_author_name
'Lin, Zu-Jin'
'Han, Li-Wei'
'Wu, Dong-Shuang'
'Huang, Yuan-Biao'
'Cao, Rong'
_publ_section_title
;
 Structure Versatility of Coordination Polymers Constructed from a
 Semirigid Tetracarboxylate Ligand: Syntheses, Structures, and
 Photoluminescent Properties
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              255
_journal_paper_doi               10.1021/cg301405r
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C17 H18 Mg2 O14'
_chemical_formula_weight         494.93
_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                 118.15(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.829(3)
_cell_length_b                   14.358(3)
_cell_length_c                   11.977(2)
_cell_measurement_reflns_used    3103
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.4680
_cell_measurement_theta_min      3.1806
_cell_volume                     2551.7(11)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9299
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.75
_diffrn_standards_number         3035
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  0.9726
_exptl_absorpt_correction_T_min  0.9476
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         1.182
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2921
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0678
_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)+(0.1132P)²+6.2401P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1990
_refine_ls_wR_factor_ref         0.2069
_reflns_number_gt                2524
_reflns_number_total             2921
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301405r_si_003.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2551.8(9)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4507246
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 0.09742(5) 0.17680(6) 0.90281(7) 0.0238(3) Uani 1 1 d .
C1 C 0.41943(17) -0.2076(2) 0.8164(2) 0.0331(6) Uani 1 1 d .
C2 C 0.39392(18) -0.1349(2) 0.8855(2) 0.0354(6) Uani 1 1 d .
C3 C 0.31118(17) -0.08830(19) 0.8311(2) 0.0341(6) Uani 1 1 d .
H3 H 0.2684 -0.1009 0.7480 0.041 Uiso 1 1 calc R
C4 C 0.29331(17) -0.02307(19) 0.9018(2) 0.0326(6) Uani 1 1 d .
C5 C 0.35764(19) -0.0031(2) 1.0263(3) 0.0434(8) Uani 1 1 d .
H5 H 0.3457 0.0412 1.0731 0.052 Uiso 1 1 calc R
C6 C 0.4400(2) -0.0501(3) 1.0799(3) 0.0564(10) Uani 1 1 d D
C7 C 0.45685(19) -0.1154(3) 1.0091(3) 0.0477(8) Uani 1 1 d .
H7 H 0.5116 -0.1468 1.0452 0.057 Uiso 1 1 calc R
C8 C 0.20363(17) 0.02616(19) 0.8492(3) 0.0336(6) Uani 1 1 d .
C9 C 0.5143(4) -0.0082(4) 1.2053(5) 0.0345(13) Uani 0.50 1 d PD
H9A H 0.5741 -0.0190 1.2147 0.041 Uiso 0.50 1 calc PR
H9B H 0.5056 0.0580 1.2112 0.041 Uiso 0.50 1 calc PR
O1 O 0.49527(14) -0.24265(17) 0.8798(2) 0.0492(6) Uani 1 1 d .
O2 O 0.36655(13) -0.22828(15) 0.70396(18) 0.0387(5) Uani 1 1 d .
O3 O 0.14021(14) 0.00020(19) 0.7469(2) 0.0613(8) Uani 1 1 d .
O4 O 0.19804(13) 0.09178(14) 0.9154(2) 0.0427(6) Uani 1 1 d .
O5 O 0.50000(10) -0.05859(9) 1.20721(13) 0.0438(11) Uani 0.50 1 d P
O6W O 0.18421(10) 0.25274(9) 1.06094(13) 0.0386(5) Uani 1 1 d R
H6A H 0.1761 0.2366 1.1294 0.046 Uiso 1 1 d R
H6B H 0.1761 0.3162 1.0502 0.046 Uiso 1 1 d R
O7W O 0.07297(10) 0.08983(9) 1.02236(13) 0.0709(9) Uani 1 1 d R
H7A H 0.1178 0.0745 1.0987 0.085 Uiso 1 1 d R
H7B H 0.0331 0.1251 1.0352 0.085 Uiso 1 1 d R
O8W O 0.00000(10) 0.08758(9) 0.75000(13) 0.0277(5) Uani 1 2 d SR
H8A H 0.0341 0.0493 0.7392 0.033 Uiso 1 1 d R
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'
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
O1 Mg1 O4 176.57(9) 3_455 .
O1 Mg1 O6W 90.65(8) 3_455 .
O4 Mg1 O6W 92.56(8) . .
O1 Mg1 O7W 90.34(10) 3_455 .
O4 Mg1 O7W 90.97(9) . .
O6W Mg1 O7W 88.27(6) . .
O1 Mg1 O2 90.96(10) 3_455 4_556
O4 Mg1 O2 88.04(10) . 4_556
O6W Mg1 O2 86.27(7) . 4_556
O7W Mg1 O2 174.40(7) . 4_556
O1 Mg1 O8W 88.10(8) 3_455 .
O4 Mg1 O8W 88.85(8) . .
O6W Mg1 O8W 173.07(9) . .
O7W Mg1 O8W 84.92(6) . .
O2 Mg1 O8W 100.56(8) 4_556 .
O1 Mg1 Mg1 62.71(7) 3_455 2_556
O4 Mg1 Mg1 113.86(7) . 2_556
O6W Mg1 Mg1 147.61(5) . 2_556
O7W Mg1 Mg1 108.68(5) . 2_556
O2 Mg1 Mg1 76.72(6) 4_556 2_556
O8W Mg1 Mg1 35.58(4) . 2_556
O1 C1 O2 124.5(3) . .
O1 C1 C2 114.8(2) . .
O2 C1 C2 120.7(2) . .
C7 C2 C3 119.5(3) . .
C7 C2 C1 117.0(2) . .
C3 C2 C1 123.5(2) . .
C4 C3 C2 119.6(2) . .
C3 C4 C5 120.5(2) . .
C3 C4 C8 121.5(2) . .
C5 C4 C8 117.9(2) . .
C6 C5 C4 119.5(3) . .
C7 C6 O5 111.3(3) . .
C7 C6 C5 119.5(3) . .
O5 C6 C5 126.9(3) . .
C7 C6 C9 123.5(3) . .
O5 C6 C9 29.6(2) . .
C5 C6 C9 115.4(4) . .
C6 C7 C2 121.4(3) . .
O3 C8 O4 124.0(2) . .
O3 C8 C4 119.7(2) . .
O4 C8 C4 116.3(2) . .
O5 C9 C6 100.4(4) 2_657 .
C1 O1 Mg1 153.6(2) . 3_545
C1 O2 Mg1 122.39(17) . 4_546
C8 O4 Mg1 134.98(18) . .
C6 O5 C9 119.5(3) . 2_657
Mg1 O8W Mg1 108.84(7) . 2_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1 1.980(2) 3_455
Mg1 O4 2.035(2) .
Mg1 O6W 2.0734(17) .
Mg1 O7W 2.0820(17) .
Mg1 O2 2.143(2) 4_556
Mg1 O8W 2.2018(17) .
Mg1 Mg1 3.581(2) 2_556
C1 O1 1.243(3) .
C1 O2 1.250(3) .
C1 C2 1.514(4) .
C2 C7 1.383(4) .
C2 C3 1.399(3) .
C3 C4 1.388(4) .
C4 C5 1.398(4) .
C4 C8 1.509(3) .
C5 C6 1.396(4) .
C6 C7 1.380(4) .
C6 O5 1.381(3) .
C6 C9 1.552(5) .
C8 O3 1.243(3) .
C8 O4 1.263(3) .
C9 O5 1.386(6) 2_657
O1 Mg1 1.980(2) 3_545
O2 Mg1 2.143(2) 4_546
O5 C9 1.386(6) 2_657
O8W Mg1 2.2017(17) 2_556
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.884 0.250 0.134 333.2 41.5
2 0.384 0.750 0.134 333.2 41.5
