#------------------------------------------------------------------------------
#$Date: 2016-09-10 02:47:34 +0300 (Sat, 10 Sep 2016) $
#$Revision: 186471 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/56/7055677.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_7055677
loop_
_publ_author_name
'Huang, Yong-Qing'
'Wan, Yi'
'Chen, Huai-Ying'
'Wang, Yang'
'Zhao, Yue'
'Xiao, Xin-Feng'
_publ_section_title
;
 Construction of metal--organic coordination networks with various
 metal-linker secondary building units: structures and properties
;
_journal_issue                   9
_journal_name_full               'New J. Chem.'
_journal_page_first              7587
_journal_paper_doi               10.1039/C6NJ01231K
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C21 H22 Ce Mg1.50 N3 O18.50'
_chemical_formula_sum            'C21 H22 Ce Mg1.5 N3 O18.5'
_chemical_formula_weight         789.00
_chemical_name_systematic
; 
 [CeMg1.5(oPDA)3(H2O)3]-3.5H2O 
;
_space_group_IT_number           192
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6 2c'
_symmetry_space_group_name_H-M   'P 6/m c c'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-11-11 deposited with the CCDC.
2016-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            4
_cell_length_a                   15.6115(9)
_cell_length_b                   15.6115(9)
_cell_length_c                   15.1842(12)
_cell_measurement_reflns_used    8591
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.4
_cell_measurement_theta_min      2.6
_cell_volume                     3204.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart ApecII CCD diffracmeter'
_diffrn_measurement_method       'ω and φ'
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0132
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21308
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    1.531
_exptl_absorpt_correction_T_max  0.7918
_exptl_absorpt_correction_T_min  0.7393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs(1997)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.984
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.243
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1408
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.250
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0250
_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)+(0.0559P)²+1.3368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                1249
_reflns_number_total             1408
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj01231k2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7055675--7055677.cif.'
_cod_original_formula_sum        'C21 H22 Ce Mg1.50 N3 O18.50'
_cod_database_code               7055677
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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
Ce1 Ce -0.3333 0.3333 -0.2500 0.01796(14) Uani 1 6 d S
Mg1 Mg 0.0000 0.5000 0.0000 0.0199(3) Uani 1 4 d S
O1W O -0.12979(17) 0.51046(17) 0.0000 0.0278(5) Uani 1 2 d S
H1WA H -0.1664 0.4764 -0.0399 0.042 Uiso 0.50 1 calc PR
O2W O 0.0451(12) 0.2672(9) 0.0000 0.234(5) Uani 1 2 d SD
H2WA H 0.098(9) 0.264(15) 0.0000 0.351 Uiso 1 2 d SD
H2WB H 0.066(14) 0.329(3) 0.0000 0.351 Uiso 1 2 d SD
O3W O 0.0000 0.0000 -0.2500 0.31(2) Uani 1 12 d SU
O1 O -0.19558(14) 0.38449(14) -0.14142(13) 0.0334(4) Uani 1 1 d .
O2 O -0.05831(12) 0.38839(13) -0.09422(11) 0.0343(4) Uani 1 1 d .
N1 N -0.23701(11) 0.23701(11) -0.2500 0.0233(6) Uani 1 2 d S
C1 C -0.13465(17) 0.35303(17) -0.13922(15) 0.0259(5) Uani 1 1 d .
C2 C -0.15932(16) 0.26490(17) -0.19690(15) 0.0268(5) Uani 1 1 d .
C3 C -0.1070(2) 0.2153(2) -0.1943(2) 0.0424(7) Uani 1 1 d .
H3A H -0.0539 0.2352 -0.1559 0.051 Uiso 1 1 calc R
C4 C -0.13507(17) 0.13507(17) -0.2500 0.0548(14) Uani 1 2 d S
H4A H -0.1007 0.1007 -0.2500 0.066 Uiso 1 2 calc SR
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'
Ce Ce -0.2486 2.6331 '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 Ce1 O1 81.31(7) 11_454 10_554
O1 Ce1 O1 124.22(8) 11_454 3_455
O1 Ce1 O1 83.82(10) 10_554 3_455
O1 Ce1 O1 147.91(9) 11_454 .
O1 Ce1 O1 124.22(8) 10_554 .
O1 Ce1 O1 81.31(7) 3_455 .
O1 Ce1 O1 81.32(7) 11_454 12_564
O1 Ce1 O1 81.32(7) 10_554 12_564
O1 Ce1 O1 147.91(9) 3_455 12_564
O1 Ce1 O1 83.82(10) . 12_564
O1 Ce1 O1 83.82(10) 11_454 2_565
O1 Ce1 O1 147.91(9) 10_554 2_565
O1 Ce1 O1 81.32(7) 3_455 2_565
O1 Ce1 O1 81.32(7) . 2_565
O1 Ce1 O1 124.22(8) 12_564 2_565
O1 Ce1 N1 62.11(4) 11_454 3_455
O1 Ce1 N1 73.96(4) 10_554 3_455
O1 Ce1 N1 62.11(4) 3_455 3_455
O1 Ce1 N1 138.09(5) . 3_455
O1 Ce1 N1 138.09(5) 12_564 3_455
O1 Ce1 N1 73.95(4) 2_565 3_455
O1 Ce1 N1 138.09(5) 11_454 .
O1 Ce1 N1 62.11(4) 10_554 .
O1 Ce1 N1 73.96(4) 3_455 .
O1 Ce1 N1 62.11(4) . .
O1 Ce1 N1 73.96(5) 12_564 .
O1 Ce1 N1 138.09(5) 2_565 .
N1 Ce1 N1 120.0 3_455 .
O1 Ce1 N1 73.96(4) 11_454 2_565
O1 Ce1 N1 138.09(5) 10_554 2_565
O1 Ce1 N1 138.09(5) 3_455 2_565
O1 Ce1 N1 73.96(4) . 2_565
O1 Ce1 N1 62.11(4) 12_564 2_565
O1 Ce1 N1 62.11(4) 2_565 2_565
N1 Ce1 N1 120.0 3_455 2_565
N1 Ce1 N1 120.0 . 2_565
O2 Mg1 O2 180.0 . 13_565
O2 Mg1 O2 93.07(10) . 4_565
O2 Mg1 O2 86.93(10) 13_565 4_565
O2 Mg1 O2 86.93(10) . 16
O2 Mg1 O2 93.07(10) 13_565 16
O2 Mg1 O2 180.0 4_565 16
O2 Mg1 O1W 91.71(6) . .
O2 Mg1 O1W 88.29(6) 13_565 .
O2 Mg1 O1W 88.29(6) 4_565 .
O2 Mg1 O1W 91.71(6) 16 .
O2 Mg1 O1W 88.29(6) . 13_565
O2 Mg1 O1W 91.71(6) 13_565 13_565
O2 Mg1 O1W 91.71(6) 4_565 13_565
O2 Mg1 O1W 88.29(6) 16 13_565
O1W Mg1 O1W 180.0 . 13_565
Mg1 O1W H1WA 109.5 . .
H2WA O2W H2WB 104(3) . .
C1 O1 Ce1 125.72(15) . .
C1 O2 Mg1 132.33(15) . .
C2 N1 C2 119.4(3) 10_554 .
C2 N1 Ce1 120.29(15) 10_554 .
C2 N1 Ce1 120.29(15) . .
O2 C1 O1 125.6(2) . .
O2 C1 C2 118.4(2) . .
O1 C1 C2 115.98(19) . .
N1 C2 C3 122.1(2) . .
N1 C2 C1 115.1(2) . .
C3 C2 C1 122.9(2) . .
C2 C3 C4 118.8(3) . .
C2 C3 H3A 120.6 . .
C4 C3 H3A 120.6 . .
C3 C4 C3 118.9(4) 10_554 .
C3 C4 H4A 120.5 10_554 .
C3 C4 H4A 120.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O1 2.5026(18) 11_454
Ce1 O1 2.5027(18) 10_554
Ce1 O1 2.5027(18) 3_455
Ce1 O1 2.5027(18) .
Ce1 O1 2.5027(18) 12_564
Ce1 O1 2.5027(18) 2_565
Ce1 N1 2.605(3) 3_455
Ce1 N1 2.605(3) .
Ce1 N1 2.605(3) 2_565
Mg1 O2 2.0798(16) .
Mg1 O2 2.0798(16) 13_565
Mg1 O2 2.0798(16) 4_565
Mg1 O2 2.0798(16) 16
Mg1 O1W 2.113(2) .
Mg1 O1W 2.113(2) 13_565
O1W H1WA 0.8200 .
O2W H2WA 0.851(10) .
O2W H2WB 0.850(10) .
O1 C1 1.270(3) .
O2 C1 1.239(3) .
N1 C2 1.335(3) 10_554
N1 C2 1.335(3) .
C1 C2 1.510(3) .
C2 C3 1.378(3) .
C3 C4 1.389(4) .
C3 H3A 0.9300 .
C4 C3 1.388(4) 10_554
C4 H4A 0.9300 .
