#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:42:28 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180351 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/20/7202044.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_7202044
loop_
_publ_author_name
'Han, Yin-Feng'
'Zhou, Xin-Hui'
'Zheng, You-Xuan'
'Shen, Zhen'
'Song, You'
'You, Xiao-Zeng'
_publ_section_title
;
 Syntheses, structures, photoluminescence, and magnetic properties of
 nanoporous 3D lanthanide coordination polymers with
 4,4′-biphenyldicarboxylate ligand
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1237
_journal_paper_doi               10.1039/b803168a
_journal_volume                  10
_journal_year                    2008
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C22 H14 Nd O8'
_chemical_formula_sum            'C22 H14 Nd O8'
_chemical_formula_weight         550.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 116.028(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.769(12)
_cell_length_b                   8.723(3)
_cell_length_c                   14.179(6)
_cell_measurement_reflns_used    5251
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5.23
_cell_volume                     3197(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0597
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7896
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.654
_exptl_absorpt_correction_T_max  0.7895
_exptl_absorpt_correction_T_min  0.6730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker(2000)'
_exptl_crystal_colour            cololess
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
A. L. Spek, PLATON, a multipurpose crystallographic tool,
Utrecht University, Utrecht,
The Netherlands, 2001.
;
_refine_diff_density_max         5.230
_refine_diff_density_min         -1.431
_refine_diff_density_rms         0.285
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.36(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         5251
_refine_ls_number_restraints     212
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1336P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1903
_refine_ls_wR_factor_ref         0.1935
_reflns_number_gt                4708
_reflns_number_total             5251
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b803168a.txt
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      c2
_cod_database_code               7202044
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'
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
Nd1 Nd 0.226907(16) 1.13108(15) -0.00504(3) 0.0197(2) Uani 1 1 d U . .
C1 C 0.2126(5) 0.8103(14) 0.1318(10) 0.027(3) Uani 1 1 d U . .
C2 C 0.2057(5) 0.8082(14) 0.2302(9) 0.026(3) Uani 1 1 d U . .
C3 C 0.1812(5) 0.9309(15) 0.2508(10) 0.032(3) Uani 1 1 d U . .
H3 H 0.1683 1.0114 0.2033 0.038 Uiso 1 1 calc R . .
C4 C 0.1761(5) 0.9315(15) 0.3453(10) 0.031(3) Uani 1 1 d U . .
H4 H 0.1586 1.0119 0.3584 0.037 Uiso 1 1 calc R . .
C5 C 0.1966(6) 0.8156(17) 0.4194(11) 0.039(3) Uani 1 1 d U . .
C6 C 0.2188(6) 0.6921(17) 0.3944(12) 0.045(4) Uani 1 1 d U . .
H6 H 0.2314 0.6108 0.4413 0.054 Uiso 1 1 calc R . .
C7 C 0.2230(6) 0.6867(17) 0.2987(12) 0.047(4) Uani 1 1 d U . .
H7 H 0.2373 0.6013 0.2821 0.056 Uiso 1 1 calc R . .
C8 C 0.1940(5) 0.8234(15) 0.5214(10) 0.034(3) Uani 1 1 d U . .
C9 C 0.1542(5) 0.9077(15) 0.5298(10) 0.033(3) Uani 1 1 d U . .
H9 H 0.1271 0.9476 0.4701 0.039 Uiso 1 1 calc R . .
C10 C 0.1558(5) 0.9307(15) 0.6296(10) 0.033(3) Uani 1 1 d U . .
H10 H 0.1302 0.9886 0.6362 0.040 Uiso 1 1 calc R . .
C11 C 0.1952(5) 0.8673(15) 0.7176(10) 0.029(3) Uani 1 1 d U . .
C12 C 0.2320(5) 0.7758(16) 0.7058(11) 0.037(3) Uani 1 1 d U . .
H12 H 0.2566 0.7251 0.7640 0.044 Uiso 1 1 calc R . .
C13 C 0.2327(6) 0.7589(16) 0.6119(11) 0.039(3) Uani 1 1 d U . .
H13 H 0.2593 0.7035 0.6075 0.047 Uiso 1 1 calc R . .
C14 C 0.1988(4) 0.9104(13) 0.8245(9) 0.024(3) Uani 1 1 d U . .
C15 C 0.3346(5) 0.9511(14) 0.1667(10) 0.028(3) Uani 1 1 d U . .
C16 C 0.3820(5) 0.9548(16) 0.2648(11) 0.038(3) Uani 1 1 d U . .
C17 C 0.4039(6) 1.0886(17) 0.3140(13) 0.057(5) Uani 1 1 d U . .
H17 H 0.3874 1.1802 0.2846 0.068 Uiso 1 1 calc R . .
C18 C 0.4495(7) 1.095(2) 0.4055(15) 0.070(5) Uani 1 1 d U . .
H18 H 0.4632 1.1888 0.4357 0.084 Uiso 1 1 calc R . .
C19 C 0.4757(6) 0.955(2) 0.4539(14) 0.053(4) Uani 1 1 d U . .
C20 C 0.4554(6) 0.8216(19) 0.3953(14) 0.056(4) Uani 1 1 d U . .
H20 H 0.4744 0.7312 0.4151 0.067 Uiso 1 1 calc R . .
C21 C 0.4082(6) 0.8210(18) 0.3094(13) 0.050(4) Uani 1 1 d U . .
H21 H 0.3932 0.7276 0.2803 0.060 Uiso 1 1 calc R . .
C22 C 0.1473(6) 1.3548(16) 0.0528(15) 0.063(3) Uani 1 1 d DU . .
H22 H 0.1733 1.4284 0.0793 0.076 Uiso 1 1 calc R . .
O1 O 0.2072(4) 0.9311(11) 0.0846(8) 0.036(2) Uani 1 1 d U . .
O2 O 0.2244(4) 0.6824(10) 0.1015(7) 0.038(2) Uani 1 1 d U . .
O3 O 0.2392(3) 0.8668(10) 0.9042(6) 0.0248(18) Uani 1 1 d U . .
O4 O 0.1673(3) 1.0000(10) 0.8301(7) 0.0288(19) Uani 1 1 d U . .
O5 O 0.3124(4) 1.0785(10) 0.1289(8) 0.040(2) Uani 1 1 d U . .
O6 O 0.3192(4) 0.8266(11) 0.1237(8) 0.038(2) Uani 1 1 d U . .
O7 O 0.1594(5) 1.2211(13) 0.0428(10) 0.060(2) Uani 1 1 d DU . .
O8 O 0.0999(6) 1.396(2) 0.0275(14) 0.102(3) Uani 1 1 d DU . .
H8 H 0.0839 1.3340 0.0490 0.153 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
O6 Nd1 O1 136.4(3) 4 . ?
O6 Nd1 O2 75.1(3) 4 4 ?
O1 Nd1 O2 141.5(3) . 4 ?
O6 Nd1 O5 139.8(3) 4 . ?
O1 Nd1 O5 80.7(3) . . ?
O2 Nd1 O5 80.4(3) 4 . ?
O6 Nd1 O3 76.4(3) 4 4_556 ?
O1 Nd1 O3 115.7(3) . 4_556 ?
O2 Nd1 O3 89.6(3) 4 4_556 ?
O5 Nd1 O3 72.0(3) . 4_556 ?
O6 Nd1 O7 72.5(4) 4 . ?
O1 Nd1 O7 71.5(4) . . ?
O2 Nd1 O7 146.4(4) 4 . ?
O5 Nd1 O7 120.2(4) . . ?
O3 Nd1 O7 74.4(3) 4_556 . ?
O6 Nd1 O4 73.8(4) 4 1_554 ?
O1 Nd1 O4 86.4(3) . 1_554 ?
O2 Nd1 O4 83.4(3) 4 1_554 ?
O5 Nd1 O4 134.4(3) . 1_554 ?
O3 Nd1 O4 150.2(3) 4_556 1_554 ?
O7 Nd1 O4 96.0(3) . 1_554 ?
O6 Nd1 O3 115.0(3) 4 1_554 ?
O1 Nd1 O3 75.1(3) . 1_554 ?
O2 Nd1 O3 70.1(3) 4 1_554 ?
O5 Nd1 O3 85.0(3) . 1_554 ?
O3 Nd1 O3 151.74(5) 4_556 1_554 ?
O7 Nd1 O3 132.9(3) . 1_554 ?
O4 Nd1 O3 49.4(3) 1_554 1_554 ?
O6 Nd1 C14 91.2(3) 4 1_554 ?
O1 Nd1 C14 85.0(3) . 1_554 ?
O2 Nd1 C14 70.6(3) 4 1_554 ?
O5 Nd1 C14 110.2(3) . 1_554 ?
O3 Nd1 C14 159.0(3) 4_556 1_554 ?
O7 Nd1 C14 118.4(4) . 1_554 ?
O4 Nd1 C14 24.6(3) 1_554 1_554 ?
O3 Nd1 C14 25.8(3) 1_554 1_554 ?
O1 C1 O2 123.5(12) . . ?
O1 C1 C2 119.1(11) . . ?
O2 C1 C2 117.4(11) . . ?
C7 C2 C3 120.6(12) . . ?
C7 C2 C1 120.9(12) . . ?
C3 C2 C1 118.5(11) . . ?
C2 C3 C4 118.6(12) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 122.0(12) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C6 C5 C4 117.8(13) . . ?
C6 C5 C8 121.0(14) . . ?
C4 C5 C8 121.2(12) . . ?
C5 C6 C7 121.2(14) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C2 C7 C6 119.7(14) . . ?
C2 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C13 C8 C9 118.8(12) . . ?
C13 C8 C5 121.2(13) . . ?
C9 C8 C5 119.8(12) . . ?
C8 C9 C10 119.3(12) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C11 C10 C9 120.1(12) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 119.2(12) . . ?
C10 C11 C14 118.0(11) . . ?
C12 C11 C14 122.6(12) . . ?
C13 C12 C11 121.5(13) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C8 120.8(13) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
O4 C14 O3 123.0(12) . . ?
O4 C14 C11 119.7(11) . . ?
O3 C14 C11 116.6(11) . . ?
O4 C14 Nd1 57.9(6) . 1_556 ?
O3 C14 Nd1 69.3(6) . 1_556 ?
C11 C14 Nd1 149.6(8) . 1_556 ?
O6 C15 O5 123.9(12) . . ?
O6 C15 C16 118.3(11) . . ?
O5 C15 C16 117.8(11) . . ?
C17 C16 C21 116.8(13) . . ?
C17 C16 C15 122.4(13) . . ?
C21 C16 C15 120.7(13) . . ?
C16 C17 C18 123.2(15) . . ?
C16 C17 H17 118.4 . . ?
C18 C17 H17 118.4 . . ?
C17 C18 C19 119.9(16) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C19 121.8(10) . 2_656 ?
C20 C19 C18 115.2(15) . . ?
C19 C19 C18 122.1(10) 2_656 . ?
C21 C20 C19 121.6(16) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C16 122.2(15) . . ?
C20 C21 H21 118.9 . . ?
C16 C21 H21 118.9 . . ?
O7 C22 O8 122.8(17) . . ?
O7 C22 H22 118.6 . . ?
O8 C22 H22 118.6 . . ?
C1 O1 Nd1 157.9(9) . . ?
C1 O2 Nd1 131.0(8) . 4_545 ?
C14 O3 Nd1 138.1(7) . 4_546 ?
C14 O3 Nd1 84.9(7) . 1_556 ?
Nd1 O3 Nd1 122.2(3) 4_546 1_556 ?
C14 O4 Nd1 97.5(7) . 1_556 ?
C15 O5 Nd1 130.3(8) . . ?
C15 O6 Nd1 164.1(9) . 4_545 ?
C22 O7 Nd1 128.8(11) . . ?
C22 O8 H8 113.0 . . ?
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
Nd1 O6 2.354(9) 4 ?
Nd1 O1 2.368(9) . ?
Nd1 O2 2.392(9) 4 ?
Nd1 O5 2.403(9) . ?
Nd1 O3 2.449(8) 4_556 ?
Nd1 O7 2.451(12) . ?
Nd1 O4 2.489(8) 1_554 ?
Nd1 O3 2.737(8) 1_554 ?
Nd1 C14 2.913(12) 1_554 ?
C1 O1 1.221(15) . ?
C1 O2 1.293(15) . ?
C1 C2 1.494(17) . ?
C2 C7 1.374(19) . ?
C2 C3 1.382(17) . ?
C3 C4 1.409(18) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(19) . ?
C4 H4 0.9300 . ?
C5 C6 1.38(2) . ?
C5 C8 1.482(19) . ?
C6 C7 1.41(2) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C13 1.397(19) . ?
C8 C9 1.410(18) . ?
C9 C10 1.411(19) . ?
C9 H9 0.9300 . ?
C10 C11 1.381(18) . ?
C10 H10 0.9300 . ?
C11 C12 1.392(18) . ?
C11 C14 1.521(17) . ?
C12 C13 1.35(2) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O4 1.225(15) . ?
C14 O3 1.273(14) . ?
C14 Nd1 2.913(12) 1_556 ?
C15 O6 1.228(16) . ?
C15 O5 1.276(15) . ?
C15 C16 1.460(18) . ?
C16 C17 1.36(2) . ?
C16 C21 1.38(2) . ?
C17 C18 1.38(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.44(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.40(2) . ?
C19 C19 1.43(3) 2_656 ?
C20 C21 1.37(2) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 O7 1.242(9) . ?
C22 O8 1.301(5) . ?
C22 H22 0.9300 . ?
O2 Nd1 2.392(9) 4_545 ?
O3 Nd1 2.449(8) 4_546 ?
O3 Nd1 2.737(8) 1_556 ?
O4 Nd1 2.489(8) 1_556 ?
O6 Nd1 2.354(9) 4_545 ?
O8 H8 0.8501 . ?
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 0.000 0.025 0.000 746 51
2 0.500 0.093 0.834 746 51
