#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:33:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180085 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/31/7053121.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_7053121
loop_
_publ_author_name
'Patra, Ranjan'
'Titi, Hatem M.'
'Goldberg, Israel'
_publ_section_title
;
 Metal--organic coordination polymers with a new 3,5-(4-carboxybenzyloxy)
 benzoic acid linker
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1494
_journal_paper_doi               10.1039/c3nj00054k
_journal_volume                  37
_journal_year                    2013
_chemical_formula_moiety         'C27 H26 Ce N O10'
_chemical_formula_sum            'C27 H26 Ce N O10'
_chemical_formula_weight         664.61
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 105.686(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   13.7661(5)
_cell_length_b                   24.6948(11)
_cell_length_c                   8.3773(10)
_cell_measurement_reflns_used    4120
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.0
_cell_volume                     2741.8(4)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        'Denzo & Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. φ & ω 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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8843
_diffrn_reflns_theta_full        25.32
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         1.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.717
_exptl_absorpt_correction_T_max  0.8470
_exptl_absorpt_correction_T_min  0.6268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.248
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0344
_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)+(0.0422P)²+3.4534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                2189
_reflns_number_total             2508
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj00054k.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7053121
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Ce1 Ce 0.13679(2) 0.5000 0.34471(4) 0.02592(13) Uani 1 2 d S
O2 O 0.0662(2) 0.42400(10) 0.4487(4) 0.0368(7) Uani 1 1 d .
C3 C 0.0000 0.4003(2) 0.5000 0.0259(12) Uani 1 2 d S
C4 C 0.0000 0.3392(2) 0.5000 0.0230(11) Uani 1 2 d S
C5 C 0.0533(3) 0.31201(14) 0.4059(4) 0.0237(8) Uani 1 1 d .
H5 H 0.0901 0.3314 0.3436 0.028 Uiso 1 1 calc R
C6 C 0.0517(3) 0.25561(14) 0.4049(5) 0.0243(8) Uani 1 1 d .
C7 C 0.0000 0.2276(2) 0.5000 0.0245(11) Uani 1 2 d S
H7 H 0.0000 0.1892 0.5000 0.029 Uiso 1 2 calc SR
O8 O 0.0996(2) 0.22385(10) 0.3151(3) 0.0280(6) Uani 1 1 d .
C9 C 0.1514(3) 0.25100(15) 0.2095(5) 0.0303(9) Uani 1 1 d .
H9A H 0.2090 0.2722 0.2771 0.036 Uiso 1 1 calc R
H9B H 0.1049 0.2761 0.1332 0.036 Uiso 1 1 calc R
C10 C 0.1881(3) 0.20818(15) 0.1130(5) 0.0282(9) Uani 1 1 d .
C11 C 0.1277(3) 0.19124(16) -0.0404(5) 0.0327(9) Uani 1 1 d .
H11 H 0.0636 0.2075 -0.0853 0.039 Uiso 1 1 calc R
C12 C 0.1607(3) 0.15079(17) -0.1280(5) 0.0329(9) Uani 1 1 d .
H12 H 0.1190 0.1395 -0.2326 0.039 Uiso 1 1 calc R
C13 C 0.2540(3) 0.12663(15) -0.0643(5) 0.0275(8) Uani 1 1 d .
C14 C 0.3151(3) 0.14412(16) 0.0885(5) 0.0338(9) Uani 1 1 d .
H14 H 0.3796 0.1283 0.1334 0.041 Uiso 1 1 calc R
C15 C 0.2811(3) 0.18472(17) 0.1744(5) 0.0361(10) Uani 1 1 d .
H15 H 0.3231 0.1965 0.2780 0.043 Uiso 1 1 calc R
C16 C 0.2891(3) 0.08285(16) -0.1595(5) 0.0309(9) Uani 1 1 d .
O17 O 0.2326(2) 0.06706(12) -0.2958(4) 0.0400(7) Uani 1 1 d .
O18 O 0.3767(2) 0.06342(12) -0.1010(4) 0.0420(7) Uani 1 1 d .
O19 O -0.0435(3) 0.5000 0.1780(5) 0.0383(10) Uani 1 2 d S
H19 H -0.0688 0.5260 0.1114 0.046 Uiso 0.50 1 d PR
O20 O 0.2629(3) 0.5000 0.6103(5) 0.0389(10) Uani 1 2 d S
C21 C 0.3532(8) 0.5172(3) 0.6731(11) 0.041(2) Uani 0.50 1 d P
H21 H 0.3667 0.5550 0.6827 0.049 Uiso 0.50 1 d PR
N22 N 0.4261(7) 0.4809(3) 0.7244(11) 0.051(2) Uani 0.50 1 d P
C23 C 0.3887(5) 0.4224(2) 0.6996(8) 0.0746(18) Uani 0.50 1 d P
H23A H 0.3867 0.4078 0.8075 0.112 Uiso 0.50 1 d PR
H23B H 0.4342 0.4004 0.6543 0.112 Uiso 0.50 1 d PR
H23C H 0.3208 0.4216 0.6234 0.112 Uiso 0.50 1 d PR
C24 C 0.5320(6) 0.5000 0.7864(13) 0.089(3) Uani 1 2 d S
H24A H 0.5347 0.5395 0.7774 0.134 Uiso 0.50 1 d PR
H24B H 0.5739 0.4834 0.7218 0.134 Uiso 0.50 1 d PR
H24C H 0.5574 0.4893 0.9029 0.134 Uiso 0.50 1 d PR
C25 C 0.3887(5) 0.4224(2) 0.6996(8) 0.0746(18) Uani 0.50 1 d P
H25A H 0.3867 0.4078 0.8075 0.112 Uiso 0.50 1 d PR
H25B H 0.4342 0.4004 0.6543 0.112 Uiso 0.50 1 d PR
H25C H 0.3208 0.4216 0.6234 0.112 Uiso 0.50 1 d PR
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'
Ce Ce -0.2486 2.6331 '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'
N N 0.0061 0.0033 '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
O2 Ce1 O2 103.86(13) 6_565 .
O2 Ce1 O20 85.76(10) 6_565 .
O2 Ce1 O20 85.76(10) . .
O2 Ce1 O19 76.27(9) 6_565 .
O2 Ce1 O19 76.28(9) . .
O20 Ce1 O19 150.48(14) . .
O2 Ce1 O18 146.19(10) 6_565 7
O2 Ce1 O18 81.96(10) . 7
O20 Ce1 O18 128.05(9) . 7
O19 Ce1 O18 72.85(10) . 7
O2 Ce1 O18 81.96(10) 6_565 4
O2 Ce1 O18 146.19(10) . 4
O20 Ce1 O18 128.05(9) . 4
O19 Ce1 O18 72.85(10) . 4
O18 Ce1 O18 76.13(14) 7 4
O2 Ce1 O17 160.37(10) 6_565 7
O2 Ce1 O17 85.54(10) . 7
O20 Ce1 O17 77.69(10) . 7
O19 Ce1 O17 123.09(9) . 7
O18 Ce1 O17 51.22(9) 7 7
O18 Ce1 O17 99.92(10) 4 7
O2 Ce1 O17 85.54(10) 6_565 4
O2 Ce1 O17 160.37(10) . 4
O20 Ce1 O17 77.69(10) . 4
O19 Ce1 O17 123.09(9) . 4
O18 Ce1 O17 99.92(10) 7 4
O18 Ce1 O17 51.22(9) 4 4
O17 Ce1 O17 80.71(14) 7 4
O2 Ce1 C16 169.54(11) 6_565 7
O2 Ce1 C16 82.99(10) . 7
O20 Ce1 C16 102.81(11) . 7
O19 Ce1 C16 98.08(11) . 7
O18 Ce1 C16 25.71(10) 7 7
O18 Ce1 C16 87.98(11) 4 7
O17 Ce1 C16 25.52(10) 7 7
O17 Ce1 C16 90.39(11) 4 7
O2 Ce1 C16 82.99(10) 6_565 4
O2 Ce1 C16 169.54(11) . 4
O20 Ce1 C16 102.81(11) . 4
O19 Ce1 C16 98.08(11) . 4
O18 Ce1 C16 87.98(11) 7 4
O18 Ce1 C16 25.71(10) 4 4
O17 Ce1 C16 90.39(11) 7 4
O17 Ce1 C16 25.52(10) 4 4
C16 Ce1 C16 89.19(15) 7 4
C3 O2 Ce1 154.0(3) . .
O2 C3 O2 124.3(5) . 2_556
O2 C3 C4 117.8(2) . .
O2 C3 C4 117.8(2) 2_556 .
C5 C4 C5 122.2(5) . 2_556
C5 C4 C3 118.9(2) . .
C5 C4 C3 118.9(2) 2_556 .
C4 C5 C6 118.5(3) . .
C4 C5 H5 120.8 . .
C6 C5 H5 120.8 . .
O8 C6 C7 115.3(3) . .
O8 C6 C5 124.4(3) . .
C7 C6 C5 120.3(3) . .
C6 C7 C6 120.2(5) . 2_556
C6 C7 H7 119.9 . .
C6 C7 H7 119.9 2_556 .
C6 O8 C9 117.4(3) . .
O8 C9 C10 107.3(3) . .
O8 C9 H9A 110.3 . .
C10 C9 H9A 110.3 . .
O8 C9 H9B 110.3 . .
C10 C9 H9B 110.3 . .
H9A C9 H9B 108.5 . .
C15 C10 C11 118.8(3) . .
C15 C10 C9 120.8(4) . .
C11 C10 C9 120.4(4) . .
C12 C11 C10 120.4(4) . .
C12 C11 H11 119.8 . .
C10 C11 H11 119.8 . .
C13 C12 C11 120.6(4) . .
C13 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
C12 C13 C14 119.0(4) . .
C12 C13 C16 120.3(4) . .
C14 C13 C16 120.7(4) . .
C15 C14 C13 119.7(4) . .
C15 C14 H14 120.2 . .
C13 C14 H14 120.2 . .
C10 C15 C14 121.5(4) . .
C10 C15 H15 119.2 . .
C14 C15 H15 119.2 . .
O17 C16 O18 121.6(4) . .
O17 C16 C13 119.9(4) . .
O18 C16 C13 118.5(4) . .
O17 C16 Ce1 61.2(2) . 7
O18 C16 Ce1 60.4(2) . 7
C13 C16 Ce1 178.0(3) . 7
C16 O17 Ce1 93.3(2) . 7
C16 O18 Ce1 93.9(2) . 7
Ce1 O19 H19 121.9 . .
O20 C21 N22 118.2(7) . .
O20 C21 H21 120.3 . .
N22 C21 H21 121.5 . .
C21 N22 C24 118.9(7) . .
C21 N22 C23 113.4(7) . .
C24 N22 C23 127.5(7) . .
N22 C23 H23A 108.3 . .
N22 C23 H23B 110.5 . .
H23A C23 H23B 109.5 . .
N22 C23 H23C 109.6 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N22 C24 H24A 110.1 . .
N22 C24 H24B 110.0 . .
H24A C24 H24B 109.5 . .
N22 C24 H24C 108.3 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O2 2.384(3) 6_565
Ce1 O2 2.384(3) .
Ce1 O20 2.424(4) .
Ce1 O19 2.498(4) .
Ce1 O18 2.540(3) 7
Ce1 O18 2.540(3) 4
Ce1 O17 2.557(3) 7
Ce1 O17 2.557(3) 4
Ce1 C16 2.914(4) 7
Ce1 C16 2.914(4) 4
O2 C3 1.253(3) .
C3 O2 1.253(3) 2_556
C3 C4 1.510(7) .
C4 C5 1.386(4) .
C4 C5 1.386(4) 2_556
C5 C6 1.393(5) .
C5 H5 0.9500 .
C6 O8 1.373(4) .
C6 C7 1.387(4) .
C7 C6 1.387(4) 2_556
C7 H7 0.9500 .
O8 C9 1.443(4) .
C9 C10 1.499(5) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C15 1.373(6) .
C10 C11 1.393(6) .
C11 C12 1.387(5) .
C11 H11 0.9500 .
C12 C13 1.386(6) .
C12 H12 0.9500 .
C13 C14 1.396(6) .
C13 C16 1.499(5) .
C14 C15 1.387(6) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 O17 1.257(5) .
C16 O18 1.267(5) .
C16 Ce1 2.914(4) 7
O17 Ce1 2.557(3) 7
O18 Ce1 2.540(3) 7
O19 H19 0.8596 .
O20 C21 1.284(11) .
O20 C21 1.284(11) 6_565
C21 N22 1.326(11) .
C21 H21 0.9500 .
N22 C24 1.486(12) .
N22 C23 1.529(9) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
