#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:15:50 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180384 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/53/7205378.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_7205378
loop_
_publ_author_name
'Karmakar, Anirban'
'Goldberg, Israel'
_publ_section_title
;
 Coordination polymers of flexible tetracarboxylic acids with metal
 ions. I. Synthesis of CH2- and (CH2)2-spaced bis(oxy)isophthalic acid
 ligands, and structural characterization of their polymeric adducts
 with lanthanoid ions
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              339
_journal_paper_doi               10.1039/c0ce00474j
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C17 H11 Nd O11'
_chemical_formula_sum            'C17 H11 Nd O11'
_chemical_formula_weight         535.50
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                81.0037(8)
_cell_angle_beta                 69.8251(9)
_cell_angle_gamma                61.2379(18)
_cell_formula_units_Z            2
_cell_length_a                   8.82770(10)
_cell_length_b                   8.8751(2)
_cell_length_c                   12.6582(3)
_cell_measurement_reflns_used    3022
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      2.62
_cell_volume                     815.98(3)
_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    DIRDIF-96
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. φ and 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  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9148
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         2.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.250
_exptl_absorpt_correction_T_max  0.7370
_exptl_absorpt_correction_T_min  0.4422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             522
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.096
_refine_diff_density_min         -1.440
_refine_diff_density_rms         0.179
_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     262
_refine_ls_number_reflns         3846
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0350
_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)+(0.0431P)²+1.7366P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                3435
_reflns_number_total             3846
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00474J.TXT
_cod_data_source_block           4
_cod_database_code               7205378
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd Nd 1.08292(3) -0.22930(3) 0.582378(17) 0.01027(9) Uani 1 1 d . . .
O1 O 0.8653(4) -0.2663(4) 0.5026(3) 0.0148(6) Uani 1 1 d . . .
O2 O 0.9184(4) -0.0476(4) 0.4356(2) 0.0128(6) Uani 1 1 d . . .
C3 C 0.8482(5) -0.1427(5) 0.4353(3) 0.0093(7) Uani 1 1 d . . .
C4 C 0.7483(5) -0.1084(5) 0.3526(3) 0.0113(8) Uani 1 1 d . . .
C5 C 0.5957(5) -0.1338(5) 0.3811(4) 0.0121(8) Uani 1 1 d . . .
H5 H 0.5569 -0.1805 0.4520 0.015 Uiso 1 1 calc R . .
C6 C 0.5006(5) -0.0898(5) 0.3041(3) 0.0106(8) Uani 1 1 d . . .
C7 C 0.3233(5) -0.0985(5) 0.3397(3) 0.0113(8) Uani 1 1 d . . .
O8 O 0.3073(4) -0.2141(4) 0.4061(2) 0.0128(6) Uani 1 1 d . . .
O9 O 0.2008(4) 0.0190(4) 0.3016(2) 0.0122(6) Uani 1 1 d . . .
C10 C 0.5617(5) -0.0289(5) 0.1985(3) 0.0120(8) Uani 1 1 d . . .
H10 H 0.4947 0.0030 0.1470 0.014 Uiso 1 1 calc R . .
C11 C 0.7207(5) -0.0149(5) 0.1687(3) 0.0121(8) Uani 1 1 d . . .
C12 C 0.8121(5) -0.0493(5) 0.2471(3) 0.0108(8) Uani 1 1 d . . .
H12 H 0.9167 -0.0324 0.2284 0.013 Uiso 1 1 calc R . .
O13 O 0.7994(4) 0.0329(4) 0.0640(2) 0.0149(6) Uani 1 1 d . . .
C14 C 0.7395(6) 0.0240(5) -0.0239(4) 0.0146(8) Uani 1 1 d . . .
H14A H 0.7228 -0.0804 -0.0147 0.018 Uiso 1 1 calc R . .
H14B H 0.8343 0.0137 -0.0968 0.018 Uiso 1 1 calc R . .
O15 O 0.5733(4) 0.1707(4) -0.0260(3) 0.0159(6) Uani 1 1 d . . .
C16 C 0.5863(5) 0.3081(5) -0.0899(3) 0.0129(8) Uani 1 1 d . . .
C17 C 0.7273(5) 0.3487(5) -0.1065(4) 0.0135(8) Uani 1 1 d . . .
H17 H 0.8153 0.2881 -0.0682 0.016 Uiso 1 1 calc R . .
C18 C 0.7358(5) 0.4807(5) -0.1808(3) 0.0121(8) Uani 1 1 d . . .
C19 C 0.8843(5) 0.5294(5) -0.2080(4) 0.0132(8) Uani 1 1 d . . .
O20 O 0.9635(4) 0.4974(5) -0.1299(3) 0.0232(7) Uani 1 1 d . . .
H20 H 1.0550 0.5248 -0.1562 0.028 Uiso 1 1 d R . .
O21 O 0.9258(4) 0.5980(4) -0.2966(3) 0.0175(6) Uani 1 1 d . . .
C22 C 0.6054(5) 0.5721(5) -0.2354(4) 0.0120(8) Uani 1 1 d . . .
H22 H 0.6153 0.6584 -0.2881 0.014 Uiso 1 1 calc R . .
C23 C 0.4597(5) 0.5357(5) -0.2119(3) 0.0113(8) Uani 1 1 d . . .
C24 C 0.3252(5) 0.6307(5) -0.2754(4) 0.0117(8) Uani 1 1 d . . .
O25 O 0.1600(4) 0.6611(4) -0.2304(3) 0.0166(6) Uani 1 1 d . . .
O26 O 0.3780(4) 0.6783(4) -0.3746(2) 0.0135(6) Uani 1 1 d . . .
C27 C 0.4486(5) 0.4057(5) -0.1381(3) 0.0127(8) Uani 1 1 d . . .
H27 H 0.3476 0.3835 -0.1205 0.015 Uiso 1 1 calc R . .
O28 O 1.2570(4) -0.5101(4) 0.5021(3) 0.0164(6) Uani 1 1 d . . .
H28A H 1.2185 -0.5945 0.5041 0.020 Uiso 1 1 d R . .
H28B H 1.3738 -0.5538 0.4607 0.020 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'
Nd Nd -0.1943 3.0179 '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
_geom_angle_publ_flag
O28 Nd O9 148.02(10) . 2_656 ?
O28 Nd O2 141.33(10) . 2_756 ?
O9 Nd O2 69.91(10) 2_656 2_756 ?
O28 Nd O8 73.35(10) . 1_655 ?
O9 Nd O8 133.63(10) 2_656 1_655 ?
O2 Nd O8 68.87(10) 2_756 1_655 ?
O28 Nd O21 74.55(10) . 1_546 ?
O9 Nd O21 75.42(10) 2_656 1_546 ?
O2 Nd O21 143.90(10) 2_756 1_546 ?
O8 Nd O21 147.04(10) 1_655 1_546 ?
O28 Nd O26 79.97(10) . 1_646 ?
O9 Nd O26 120.51(9) 2_656 1_646 ?
O2 Nd O26 81.22(9) 2_756 1_646 ?
O8 Nd O26 72.52(9) 1_655 1_646 ?
O21 Nd O26 108.91(9) 1_546 1_646 ?
O28 Nd O25 92.09(10) . 1_646 ?
O9 Nd O25 85.32(9) 2_656 1_646 ?
O2 Nd O25 101.36(9) 2_756 1_646 ?
O8 Nd O25 122.85(9) 1_655 1_646 ?
O21 Nd O25 65.48(9) 1_546 1_646 ?
O26 Nd O25 50.40(9) 1_646 1_646 ?
O28 Nd O2 103.39(10) . . ?
O9 Nd O2 77.35(9) 2_656 . ?
O2 Nd O2 71.38(10) 2_756 . ?
O8 Nd O2 70.21(9) 1_655 . ?
O21 Nd O2 110.74(9) 1_546 . ?
O26 Nd O2 139.61(9) 1_646 . ?
O25 Nd O2 162.60(10) 1_646 . ?
O28 Nd O1 75.70(10) . . ?
O9 Nd O1 81.60(10) 2_656 . ?
O2 Nd O1 118.61(9) 2_756 . ?
O8 Nd O1 100.30(9) 1_655 . ?
O21 Nd O1 64.31(9) 1_546 . ?
O26 Nd O1 155.67(10) 1_646 . ?
O25 Nd O1 129.78(9) 1_646 . ?
O2 Nd O1 49.43(9) . . ?
O28 Nd C24 83.70(11) . 1_646 ?
O9 Nd C24 105.11(10) 2_656 1_646 ?
O2 Nd C24 93.11(10) 2_756 1_646 ?
O8 Nd C24 97.41(10) 1_655 1_646 ?
O21 Nd C24 86.30(10) 1_546 1_646 ?
O26 Nd C24 25.10(10) 1_646 1_646 ?
O25 Nd C24 25.44(10) 1_646 1_646 ?
O2 Nd C24 162.67(10) . 1_646 ?
O1 Nd C24 147.53(10) . 1_646 ?
O28 Nd C3 88.49(10) . . ?
O9 Nd C3 79.63(10) 2_656 . ?
O2 Nd C3 95.44(10) 2_756 . ?
O8 Nd C3 84.04(10) 1_655 . ?
O21 Nd C3 87.84(10) 1_546 . ?
O26 Nd C3 155.98(10) 1_646 . ?
O25 Nd C3 152.02(10) 1_646 . ?
O2 Nd C3 24.80(10) . . ?
O1 Nd C3 24.69(10) . . ?
C24 Nd C3 171.26(11) 1_646 . ?
O28 Nd Nd 127.63(7) . 2_756 ?
O9 Nd Nd 69.92(7) 2_656 2_756 ?
O2 Nd Nd 37.21(6) 2_756 2_756 ?
O8 Nd Nd 64.55(7) 1_655 2_756 ?
O21 Nd Nd 134.81(7) 1_546 2_756 ?
O26 Nd Nd 113.30(7) 1_646 2_756 ?
O25 Nd Nd 136.53(7) 1_646 2_756 ?
O2 Nd Nd 34.17(6) . 2_756 ?
O1 Nd Nd 82.46(6) . 2_756 ?
C24 Nd Nd 129.89(8) 1_646 2_756 ?
C3 Nd Nd 58.46(8) . 2_756 ?
C3 O1 Nd 95.0(2) . . ?
C3 O2 Nd 152.2(3) . 2_756 ?
C3 O2 Nd 95.2(2) . . ?
Nd O2 Nd 108.62(10) 2_756 . ?
O1 C3 O2 120.0(3) . . ?
O1 C3 C4 120.8(3) . . ?
O2 C3 C4 119.2(4) . . ?
O1 C3 Nd 60.28(19) . . ?
O2 C3 Nd 59.98(19) . . ?
C4 C3 Nd 174.3(3) . . ?
C12 C4 C5 121.1(4) . . ?
C12 C4 C3 118.0(3) . . ?
C5 C4 C3 121.0(4) . . ?
C4 C5 C6 118.9(4) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C10 C6 C5 120.7(4) . . ?
C10 C6 C7 120.3(3) . . ?
C5 C6 C7 118.9(4) . . ?
O8 C7 O9 126.1(4) . . ?
O8 C7 C6 118.4(3) . . ?
O9 C7 C6 115.4(4) . . ?
C7 O8 Nd 136.3(3) . 1_455 ?
C7 O9 Nd 123.8(3) . 2_656 ?
C11 C10 C6 119.7(4) . . ?
C11 C10 H10 120.1 . . ?
C6 C10 H10 120.1 . . ?
O13 C11 C10 124.4(3) . . ?
O13 C11 C12 115.4(3) . . ?
C10 C11 C12 120.3(4) . . ?
C4 C12 C11 119.2(4) . . ?
C4 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C11 O13 C14 116.1(3) . . ?
O13 C14 O15 112.4(3) . . ?
O13 C14 H14A 109.1 . . ?
O15 C14 H14A 109.1 . . ?
O13 C14 H14B 109.1 . . ?
O15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C16 O15 C14 116.9(3) . . ?
O15 C16 C27 115.7(3) . . ?
O15 C16 C17 123.3(3) . . ?
C27 C16 C17 121.1(4) . . ?
C16 C17 C18 118.3(4) . . ?
C16 C17 H17 120.9 . . ?
C18 C17 H17 120.9 . . ?
C22 C18 C17 121.1(4) . . ?
C22 C18 C19 116.2(4) . . ?
C17 C18 C19 122.7(4) . . ?
O21 C19 O20 122.9(4) . . ?
O21 C19 C18 120.9(4) . . ?
O20 C19 C18 116.1(4) . . ?
C19 O20 H20 109.1 . . ?
C19 O21 Nd 150.4(3) . 1_564 ?
C18 C22 C23 119.2(4) . . ?
C18 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C27 C23 C22 120.4(4) . . ?
C27 C23 C24 121.2(3) . . ?
C22 C23 C24 118.2(4) . . ?
O26 C24 O25 120.2(4) . . ?
O26 C24 C23 119.3(3) . . ?
O25 C24 C23 120.4(4) . . ?
O26 C24 Nd 59.29(19) . 1_464 ?
O25 C24 Nd 61.5(2) . 1_464 ?
C23 C24 Nd 171.7(3) . 1_464 ?
C24 O25 Nd 93.1(2) . 1_464 ?
C24 O26 Nd 95.6(2) . 1_464 ?
C23 C27 C16 119.6(4) . . ?
C23 C27 H27 120.2 . . ?
C16 C27 H27 120.2 . . ?
Nd O28 H28A 128.6 . . ?
Nd O28 H28B 124.1 . . ?
H28A O28 H28B 107.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd O28 2.374(3) . ?
Nd O9 2.395(3) 2_656 ?
Nd O2 2.428(3) 2_756 ?
Nd O8 2.457(3) 1_655 ?
Nd O21 2.543(3) 1_546 ?
Nd O26 2.557(3) 1_646 ?
Nd O25 2.604(3) 1_646 ?
Nd O2 2.614(3) . ?
Nd O1 2.620(3) . ?
Nd C24 2.959(4) 1_646 ?
Nd C3 3.006(4) . ?
Nd Nd 4.0958(4) 2_756 ?
O1 C3 1.260(5) . ?
O2 C3 1.266(5) . ?
O2 Nd 2.428(3) 2_756 ?
C3 C4 1.498(5) . ?
C4 C12 1.386(6) . ?
C4 C5 1.388(5) . ?
C5 C6 1.393(5) . ?
C5 H5 0.9500 . ?
C6 C10 1.388(6) . ?
C6 C7 1.509(5) . ?
C7 O8 1.251(5) . ?
C7 O9 1.268(5) . ?
O8 Nd 2.457(3) 1_455 ?
O9 Nd 2.395(3) 2_656 ?
C10 C11 1.384(5) . ?
C10 H10 0.9500 . ?
C11 O13 1.375(5) . ?
C11 C12 1.397(5) . ?
C12 H12 0.9500 . ?
O13 C14 1.414(5) . ?
C14 O15 1.423(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
O15 C16 1.385(5) . ?
C16 C27 1.390(5) . ?
C16 C17 1.396(5) . ?
C17 C18 1.398(6) . ?
C17 H17 0.9500 . ?
C18 C22 1.392(5) . ?
C18 C19 1.488(5) . ?
C19 O21 1.217(5) . ?
C19 O20 1.320(5) . ?
O20 H20 0.8948 . ?
O21 Nd 2.543(3) 1_564 ?
C22 C23 1.398(5) . ?
C22 H22 0.9500 . ?
C23 C27 1.386(6) . ?
C23 C24 1.499(5) . ?
C24 O26 1.262(5) . ?
C24 O25 1.273(5) . ?
C24 Nd 2.959(4) 1_464 ?
O25 Nd 2.604(3) 1_464 ?
O26 Nd 2.557(3) 1_464 ?
C27 H27 0.9500 . ?
O28 H28A 0.9542 . ?
O28 H28B 0.8906 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O20 H20 O25 0.89 1.82 2.657(4) 154 1_655
O28 H28A O1 0.95 1.74 2.693(4) 174 2_746
O28 H28B O26 0.89 1.90 2.784(4) 172 2_755
