#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:17:34 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179622 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/86/4508647.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4508647
loop_
_publ_author_name
'Xu, Xinxin'
'Lu, Ying'
'Wang, Enbo'
'Ma, Ying'
'Bai, Xiuli'
_publ_section_title
;
 Metal-Controlled Assembly of Coordination Polymers with the Flexible
 Ligand 1,1‘-Biphenyl-2,2‘-dicarboxylate Acid
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2029
_journal_paper_doi               10.1021/cg050671e
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C42 H28 Nd2 O14'
_chemical_formula_weight         1045.12
_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                 103.97(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.969(4)
_cell_length_b                   21.511(4)
_cell_length_c                   8.3076(17)
_cell_measurement_reflns_used    17410
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      3.01
_cell_volume                     3636.4(13)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            17410
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.01
_diffrn_standards_number         17410
_exptl_absorpt_coefficient_mu    2.899
_exptl_absorpt_correction_T_max  0.563
_exptl_absorpt_correction_T_min  0.457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8 March, 1995'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.336
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.198
_refine_diff_density_max         0.724
_refine_diff_density_min         -1.932
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         4156
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0800P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                3770
_reflns_number_total             4156
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050671esup3.cif
_cod_data_source_block           complex3
_cod_original_cell_volume        3636.5(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4508647
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
Nd1 Nd 0.0000 0.206266(7) 0.7500 0.01804(9) Uani 1 2 d S
Nd2 Nd 0.0000 0.287386(7) 1.2500 0.01798(9) Uani 1 2 d S
C21 C 0.05628(11) 0.34424(10) 0.6489(3) 0.0223(4) Uani 1 1 d .
O5 O 0.06047(8) 0.24626(8) 1.04783(18) 0.0276(4) Uani 1 1 d .
O4 O 0.06620(9) 0.29034(8) 0.7091(2) 0.0291(4) Uani 1 1 d .
O3 O 0.03317(10) 0.35620(8) 1.4998(2) 0.0338(4) Uani 1 1 d .
O2 O 0.09642(10) 0.16241(9) 0.9469(2) 0.0395(4) Uani 1 1 d .
O1 O 0.07000(8) 0.20780(8) 1.3783(2) 0.0278(4) Uani 1 1 d .
C14 C 0.07252(11) 0.15615(11) 1.4507(3) 0.0243(4) Uani 1 1 d .
C13 C 0.10435(12) 0.20482(11) 1.0529(3) 0.0258(5) Uani 1 1 d .
C20 C 0.06226(14) 0.49469(12) 0.8971(3) 0.0343(6) Uani 1 1 d .
H20A H 0.0351 0.5272 0.9120 0.041 Uiso 1 1 calc R
C8 C 0.10053(13) 0.10071(12) 1.3815(3) 0.0276(5) Uani 1 1 d .
C16 C 0.07792(11) 0.39733(10) 0.7702(3) 0.0228(4) Uani 1 1 d .
C6 C 0.25496(13) 0.16786(15) 1.3967(3) 0.0409(7) Uani 1 1 d .
H6A H 0.2707 0.1374 1.4758 0.049 Uiso 1 1 calc R
C9 C 0.07215(18) 0.04326(12) 1.3976(4) 0.0403(7) Uani 1 1 d .
H9A H 0.0365 0.0413 1.4456 0.048 Uiso 1 1 calc R
C7 C 0.15460(13) 0.10432(13) 1.3084(3) 0.0303(6) Uani 1 1 d .
C10 C 0.0956(2) -0.01044(15) 1.3441(4) 0.0556(9) Uani 1 1 d .
H10A H 0.0753 -0.0482 1.3537 0.067 Uiso 1 1 calc R
C2 C 0.16909(12) 0.20880(12) 1.1781(3) 0.0286(5) Uani 1 1 d .
C1 C 0.19211(12) 0.16167(12) 1.2946(3) 0.0303(5) Uani 1 1 d .
C11 C 0.14955(19) -0.00818(15) 1.2757(4) 0.0562(9) Uani 1 1 d .
H11A H 0.1661 -0.0445 1.2407 0.067 Uiso 1 1 calc R
C3 C 0.20926(15) 0.25951(16) 1.1657(4) 0.0406(7) Uani 1 1 d .
H3A H 0.1937 0.2910 1.0895 0.049 Uiso 1 1 calc R
C17 C 0.14385(14) 0.39804(14) 0.8578(3) 0.0329(6) Uani 1 1 d .
H17A H 0.1712 0.3651 0.8466 0.039 Uiso 1 1 calc R
C19 C 0.12806(15) 0.49604(13) 0.9799(3) 0.0430(7) Uani 1 1 d .
H19A H 0.1449 0.5295 1.0479 0.052 Uiso 1 1 calc R
C15 C 0.03551(12) 0.44532(11) 0.7910(3) 0.0259(5) Uani 1 1 d .
C18 C 0.16856(15) 0.44714(15) 0.9607(3) 0.0406(6) Uani 1 1 d .
H18A H 0.2126 0.4474 1.0174 0.049 Uiso 1 1 calc R
C12 C 0.17866(18) 0.04820(14) 1.2599(4) 0.0469(8) Uani 1 1 d .
H12A H 0.2154 0.0491 1.2158 0.056 Uiso 1 1 calc R
C5 C 0.29450(14) 0.21783(17) 1.3841(4) 0.0475(8) Uani 1 1 d .
H5A H 0.3361 0.2209 1.4550 0.057 Uiso 1 1 calc R
C4 C 0.27292(17) 0.26296(19) 1.2679(4) 0.0517(9) Uani 1 1 d .
H4A H 0.3004 0.2958 1.2567 0.062 Uiso 1 1 calc R
O7 O 0.05273(11) 0.14722(9) 1.5789(2) 0.0389(5) Uani 1 1 d .
O6 O 0.09389(12) 0.36127(11) 1.2366(3) 0.0517(6) Uani 1 1 d D
H2 H 0.109(2) 0.359(2) 1.157(4) 0.078 Uiso 1 1 d D
H1 H 0.093(2) 0.3946(10) 1.279(5) 0.078 Uiso 1 1 d 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'
O O 0.0106 0.0060 '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'
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
O4 Nd1 O4 79.59(8) . 2_556
O4 Nd1 O7 87.04(7) . 1_554
O4 Nd1 O7 151.06(6) 2_556 1_554
O4 Nd1 O7 151.06(6) . 2_557
O4 Nd1 O7 87.04(7) 2_556 2_557
O7 Nd1 O7 115.18(9) 1_554 2_557
O4 Nd1 O2 128.11(6) . 2_556
O4 Nd1 O2 88.39(7) 2_556 2_556
O7 Nd1 O2 79.82(8) 1_554 2_556
O7 Nd1 O2 76.46(7) 2_557 2_556
O4 Nd1 O2 88.39(7) . .
O4 Nd1 O2 128.11(6) 2_556 .
O7 Nd1 O2 76.46(7) 1_554 .
O7 Nd1 O2 79.82(8) 2_557 .
O2 Nd1 O2 134.91(9) 2_556 .
O4 Nd1 O5 73.62(6) . .
O4 Nd1 O5 77.34(6) 2_556 .
O7 Nd1 O5 123.33(7) 1_554 .
O7 Nd1 O5 78.48(6) 2_557 .
O2 Nd1 O5 151.69(6) 2_556 .
O2 Nd1 O5 50.93(6) . .
O4 Nd1 O5 77.34(6) . 2_556
O4 Nd1 O5 73.62(6) 2_556 2_556
O7 Nd1 O5 78.48(6) 1_554 2_556
O7 Nd1 O5 123.33(7) 2_557 2_556
O2 Nd1 O5 50.93(6) 2_556 2_556
O2 Nd1 O5 151.69(6) . 2_556
O5 Nd1 O5 141.92(7) . 2_556
O4 Nd1 C13 103.30(6) . 2_556
O4 Nd1 C13 77.66(6) 2_556 2_556
O7 Nd1 C13 80.66(7) 1_554 2_556
O7 Nd1 C13 98.67(7) 2_557 2_556
O2 Nd1 C13 25.21(6) 2_556 2_556
O2 Nd1 C13 153.70(6) . 2_556
O5 Nd1 C13 154.95(6) . 2_556
O5 Nd1 C13 25.98(6) 2_556 2_556
O4 Nd1 C13 77.66(6) . .
O4 Nd1 C13 103.30(6) 2_556 .
O7 Nd1 C13 98.67(7) 1_554 .
O7 Nd1 C13 80.66(7) 2_557 .
O2 Nd1 C13 153.70(6) 2_556 .
O2 Nd1 C13 25.21(6) . .
O5 Nd1 C13 25.98(6) . .
O5 Nd1 C13 154.95(6) 2_556 .
C13 Nd1 C13 178.77(9) 2_556 .
O1 Nd2 O1 85.86(9) 2_557 .
O1 Nd2 O5 78.39(6) 2_557 .
O1 Nd2 O5 71.49(5) . .
O1 Nd2 O5 71.49(6) 2_557 2_557
O1 Nd2 O5 78.39(6) . 2_557
O5 Nd2 O5 138.52(8) . 2_557
O1 Nd2 O3 145.90(6) 2_557 .
O1 Nd2 O3 92.11(6) . .
O5 Nd2 O3 132.94(6) . .
O5 Nd2 O3 74.76(6) 2_557 .
O1 Nd2 O3 92.11(6) 2_557 2_557
O1 Nd2 O3 145.90(6) . 2_557
O5 Nd2 O3 74.76(6) . 2_557
O5 Nd2 O3 132.94(6) 2_557 2_557
O3 Nd2 O3 107.61(8) . 2_557
O1 Nd2 O6 147.31(6) 2_557 .
O1 Nd2 O6 94.00(8) . .
O5 Nd2 O6 70.68(6) . .
O5 Nd2 O6 140.50(6) 2_557 .
O3 Nd2 O6 66.78(6) . .
O3 Nd2 O6 70.07(8) 2_557 .
O1 Nd2 O6 94.00(8) 2_557 2_557
O1 Nd2 O6 147.31(6) . 2_557
O5 Nd2 O6 140.50(6) . 2_557
O5 Nd2 O6 70.68(6) 2_557 2_557
O3 Nd2 O6 70.07(8) . 2_557
O3 Nd2 O6 66.78(6) 2_557 2_557
O6 Nd2 O6 103.02(12) . 2_557
O3 C21 O4 125.0(2) 1_554 .
O3 C21 C16 119.21(19) 1_554 .
O4 C21 C16 115.73(19) . .
C13 O5 Nd2 134.84(14) . .
C13 O5 Nd1 89.00(13) . .
Nd2 O5 Nd1 122.63(7) . .
C21 O4 Nd1 135.86(15) . .
C21 O3 Nd2 131.76(15) 1_556 .
C13 O2 Nd1 97.85(14) . .
C14 O1 Nd2 144.45(15) . .
O7 C14 O1 124.0(2) . .
O7 C14 C8 116.4(2) . .
O1 C14 C8 119.52(19) . .
O2 C13 O5 121.0(2) . .
O2 C13 C2 118.3(2) . .
O5 C13 C2 120.5(2) . .
O2 C13 Nd1 56.94(12) . .
O5 C13 Nd1 65.02(12) . .
C2 C13 Nd1 164.79(16) . .
C19 C20 C15 121.7(2) . .
C9 C8 C7 119.8(3) . .
C9 C8 C14 116.9(2) . .
C7 C8 C14 123.3(2) . .
C17 C16 C15 120.3(2) . .
C17 C16 C21 117.0(2) . .
C15 C16 C21 122.7(2) . .
C5 C6 C1 121.8(3) . .
C10 C9 C8 121.5(3) . .
C12 C7 C8 117.2(3) . .
C12 C7 C1 117.4(3) . .
C8 C7 C1 125.1(2) . .
C9 C10 C11 119.7(3) . .
C3 C2 C1 120.1(3) . .
C3 C2 C13 117.0(2) . .
C1 C2 C13 122.7(2) . .
C6 C1 C2 118.0(3) . .
C6 C1 C7 118.4(2) . .
C2 C1 C7 123.6(2) . .
C12 C11 C10 119.7(3) . .
C2 C3 C4 120.0(3) . .
C18 C17 C16 120.5(3) . .
C20 C19 C18 119.4(2) . .
C16 C15 C20 117.7(2) . .
C16 C15 C15 122.77(17) . 2_556
C20 C15 C15 119.53(18) . 2_556
C17 C18 C19 120.3(3) . .
C11 C12 C7 122.1(3) . .
C4 C5 C6 120.4(3) . .
C5 C4 C3 119.7(3) . .
C14 O7 Nd1 136.81(16) . 1_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O4 2.3538(17) .
Nd1 O4 2.3538(16) 2_556
Nd1 O7 2.3698(17) 1_554
Nd1 O7 2.3698(17) 2_557
Nd1 O2 2.4610(19) 2_556
Nd1 O2 2.4610(19) .
Nd1 O5 2.6373(17) .
Nd1 O5 2.6373(17) 2_556
Nd1 C13 2.909(3) 2_556
Nd1 C13 2.909(3) .
Nd2 O1 2.3381(17) 2_557
Nd2 O1 2.3381(16) .
Nd2 O5 2.4979(15) .
Nd2 O5 2.4979(15) 2_557
Nd2 O3 2.5067(17) .
Nd2 O3 2.5067(17) 2_557
Nd2 O6 2.553(2) .
Nd2 O6 2.553(2) 2_557
C21 O3 1.243(3) 1_554
C21 O4 1.260(3) .
C21 C16 1.518(3) .
O5 C13 1.274(3) .
O3 C21 1.243(3) 1_556
O2 C13 1.251(3) .
O1 C14 1.259(3) .
C14 O7 1.247(3) .
C14 C8 1.503(3) .
C13 C2 1.500(3) .
C20 C19 1.385(4) .
C20 C15 1.407(3) .
C8 C9 1.392(4) .
C8 C7 1.412(4) .
C16 C17 1.398(4) .
C16 C15 1.400(3) .
C6 C5 1.377(5) .
C6 C1 1.391(4) .
C9 C10 1.370(4) .
C7 C12 1.404(3) .
C7 C1 1.482(4) .
C10 C11 1.384(5) .
C2 C3 1.397(4) .
C2 C1 1.404(4) .
C11 C12 1.378(5) .
C3 C4 1.400(4) .
C17 C18 1.379(4) .
C19 C18 1.385(4) .
C15 C15 1.481(5) 2_556
C5 C4 1.367(5) .
O7 Nd1 2.3698(17) 1_556
