#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:42:28 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180351 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/20/7202043.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_7202043
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 Gd O8'
_chemical_formula_sum            'C22 H14 Gd O8'
_chemical_formula_weight         563.58
_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                 116.395(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.905(8)
_cell_length_b                   8.622(3)
_cell_length_c                   14.066(4)
_cell_measurement_reflns_used    5172
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      3.84
_cell_volume                     3140.1(17)
_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 0.955
_diffrn_measured_fraction_theta_max 0.955
_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  0.1243
_diffrn_reflns_av_sigmaI/netI    0.1143
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9593
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    2.143
_exptl_absorpt_correction_T_max  0.6739
_exptl_absorpt_correction_T_min  0.6164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker(2000)'
_exptl_crystal_colour            cololess
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
A. L. Spek, PLATON, a multipurpose crystallographic tool,
Utrecht University, Utrecht,
The Netherlands, 2001.
;
_refine_diff_density_max         4.900
_refine_diff_density_min         -4.280
_refine_diff_density_rms         0.350
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.58(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         6544
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0978
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1777P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2416
_refine_ls_wR_factor_ref         0.2495
_reflns_number_gt                5547
_reflns_number_total             6544
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b803168a.txt
_cod_data_source_block           5
_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               7202043
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
Gd1 Gd 0.227321(19) 0.73287(19) -0.00553(3) 0.0208(2) Uani 1 1 d U . .
C1 C 0.2132(6) 0.4132(18) 0.1286(11) 0.028(3) Uani 1 1 d . . .
C2 C 0.2044(6) 0.4078(17) 0.2263(11) 0.029(3) Uani 1 1 d . . .
C3 C 0.1801(7) 0.5305(18) 0.2458(11) 0.032(3) Uani 1 1 d . . .
H3 H 0.1677 0.6126 0.1982 0.039 Uiso 1 1 calc R . .
C4 C 0.1741(7) 0.530(2) 0.3408(12) 0.037(4) Uani 1 1 d . . .
H4 H 0.1556 0.6090 0.3531 0.044 Uiso 1 1 calc R . .
C5 C 0.1955(7) 0.4123(19) 0.4158(11) 0.035(3) Uani 1 1 d . . .
C6 C 0.2195(9) 0.291(2) 0.3928(14) 0.053(5) Uani 1 1 d . . .
H6 H 0.2334 0.2116 0.4418 0.063 Uiso 1 1 calc R . .
C7 C 0.2236(8) 0.285(2) 0.2971(14) 0.046(5) Uani 1 1 d . . .
H7 H 0.2390 0.2001 0.2815 0.055 Uiso 1 1 calc R . .
C8 C 0.1933(8) 0.422(2) 0.5199(12) 0.041(4) Uani 1 1 d . . .
C9 C 0.1538(7) 0.510(2) 0.5281(12) 0.039(4) Uani 1 1 d . . .
H9 H 0.1270 0.5526 0.4683 0.047 Uiso 1 1 calc R . .
C10 C 0.1563(7) 0.531(2) 0.6282(11) 0.037(4) Uani 1 1 d . . .
H10 H 0.1312 0.5898 0.6355 0.044 Uiso 1 1 calc R . .
C11 C 0.1957(6) 0.4643(19) 0.7176(11) 0.032(3) Uani 1 1 d . . .
C12 C 0.2327(8) 0.373(2) 0.7081(14) 0.042(4) Uani 1 1 d . . .
H12 H 0.2577 0.3228 0.7674 0.051 Uiso 1 1 calc R . .
C13 C 0.2325(8) 0.355(2) 0.6096(13) 0.042(4) Uani 1 1 d . . .
H13 H 0.2585 0.2987 0.6036 0.050 Uiso 1 1 calc R . .
C14 C 0.2005(6) 0.5115(17) 0.8258(10) 0.025(3) Uani 1 1 d . . .
C15 C 0.3337(6) 0.5563(16) 0.1665(12) 0.027(3) Uani 1 1 d . . .
C16 C 0.3821(7) 0.561(2) 0.2655(13) 0.038(4) Uani 1 1 d . . .
C17 C 0.4032(8) 0.692(2) 0.3111(16) 0.059(6) Uani 1 1 d . . .
H17 H 0.3866 0.7843 0.2807 0.071 Uiso 1 1 calc R . .
C18 C 0.4497(8) 0.698(3) 0.4042(18) 0.066(6) Uani 1 1 d U . .
H18 H 0.4634 0.7934 0.4347 0.079 Uiso 1 1 calc R . .
C19 C 0.4759(8) 0.559(2) 0.4520(16) 0.053(5) Uani 1 1 d . . .
C20 C 0.4555(9) 0.425(2) 0.3994(19) 0.076(9) Uani 1 1 d . . .
H20 H 0.4734 0.3323 0.4235 0.091 Uiso 1 1 calc R . .
C21 C 0.4081(9) 0.425(2) 0.3101(17) 0.073(9) Uani 1 1 d . . .
H21 H 0.3934 0.3307 0.2793 0.087 Uiso 1 1 calc R . .
C22 C 0.1467(7) 0.9541(19) 0.0460(18) 0.055(3) Uani 1 1 d DU . .
H22 H 0.1701 1.0341 0.0574 0.066 Uiso 1 1 calc R . .
O1 O 0.2083(5) 0.5348(14) 0.0833(10) 0.040(3) Uani 1 1 d . . .
O2 O 0.2244(5) 0.2829(12) 0.0985(9) 0.036(3) Uani 1 1 d . . .
O3 O 0.2406(4) 0.4661(11) 0.9076(8) 0.025(2) Uani 1 1 d . . .
O4 O 0.1691(4) 0.6015(13) 0.8323(8) 0.029(2) Uani 1 1 d . . .
O5 O 0.3108(5) 0.6774(14) 0.1265(9) 0.042(3) Uani 1 1 d . . .
O6 O 0.3182(5) 0.4248(15) 0.1250(10) 0.041(3) Uani 1 1 d . . .
O7 O 0.1601(5) 0.8203(15) 0.0355(12) 0.054(2) Uani 1 1 d DU . .
O8 O 0.1022(7) 0.990(3) 0.0423(17) 0.083(3) Uani 1 1 d DU . .
H8 H 0.0828 1.0214 -0.0172 0.125 Uiso 1 1 calc 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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 Gd1 O1 136.4(5) 4 . ?
O6 Gd1 O2 75.5(5) 4 4 ?
O1 Gd1 O2 141.2(4) . 4 ?
O6 Gd1 O5 140.8(5) 4 . ?
O1 Gd1 O5 80.2(5) . . ?
O2 Gd1 O5 79.7(4) 4 . ?
O6 Gd1 O3 76.4(4) 4 4_556 ?
O1 Gd1 O3 115.8(4) . 4_556 ?
O2 Gd1 O3 89.5(4) 4 4_556 ?
O5 Gd1 O3 73.5(4) . 4_556 ?
O6 Gd1 O7 71.7(5) 4 . ?
O1 Gd1 O7 71.9(4) . . ?
O2 Gd1 O7 146.2(5) 4 . ?
O5 Gd1 O7 122.3(5) . . ?
O3 Gd1 O7 75.1(4) 4_556 . ?
O6 Gd1 O4 73.6(5) 4 1_554 ?
O1 Gd1 O4 86.1(4) . 1_554 ?
O2 Gd1 O4 84.1(4) 4 1_554 ?
O5 Gd1 O4 133.4(4) . 1_554 ?
O3 Gd1 O4 150.0(4) 4_556 1_554 ?
O7 Gd1 O4 94.4(4) . 1_554 ?
O6 Gd1 O3 115.4(4) 4 1_554 ?
O1 Gd1 O3 74.5(4) . 1_554 ?
O2 Gd1 O3 70.5(4) 4 1_554 ?
O5 Gd1 O3 83.2(4) . 1_554 ?
O3 Gd1 O3 151.75(7) 4_556 1_554 ?
O7 Gd1 O3 132.2(4) . 1_554 ?
O4 Gd1 O3 50.1(4) 1_554 1_554 ?
O6 Gd1 C14 91.0(4) 4 1_554 ?
O1 Gd1 C14 85.1(4) . 1_554 ?
O2 Gd1 C14 70.7(4) 4 1_554 ?
O5 Gd1 C14 108.9(4) . 1_554 ?
O3 Gd1 C14 158.9(4) 4_556 1_554 ?
O7 Gd1 C14 117.4(5) . 1_554 ?
O4 Gd1 C14 25.0(4) 1_554 1_554 ?
O3 Gd1 C14 26.3(4) 1_554 1_554 ?
O1 C1 O2 124.9(13) . . ?
O1 C1 C2 118.9(14) . . ?
O2 C1 C2 116.1(13) . . ?
C3 C2 C7 121.6(13) . . ?
C3 C2 C1 118.1(13) . . ?
C7 C2 C1 120.2(14) . . ?
C2 C3 C4 118.3(14) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 121.1(15) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C6 C5 C4 118.4(14) . . ?
C6 C5 C8 121.4(15) . . ?
C4 C5 C8 120.2(14) . . ?
C5 C6 C7 121.7(16) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C2 C7 C6 118.6(16) . . ?
C2 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C13 C8 C9 120.6(13) . . ?
C13 C8 C5 119.4(16) . . ?
C9 C8 C5 119.8(15) . . ?
C10 C9 C8 118.0(15) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
C9 C10 C11 121.2(15) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C12 C11 C10 120.3(13) . . ?
C12 C11 C14 121.3(14) . . ?
C10 C11 C14 118.0(14) . . ?
C11 C12 C13 119.8(16) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C8 119.9(16) . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
O4 C14 O3 122.0(13) . . ?
O4 C14 C11 120.2(13) . . ?
O3 C14 C11 117.5(14) . . ?
O4 C14 Gd1 57.0(7) . 1_556 ?
O3 C14 Gd1 69.8(7) . 1_556 ?
C11 C14 Gd1 151.2(10) . 1_556 ?
O5 C15 O6 122.9(14) . . ?
O5 C15 C16 120.1(13) . . ?
O6 C15 C16 117.1(14) . . ?
C17 C16 C21 118.0(15) . . ?
C17 C16 C15 121.9(15) . . ?
C21 C16 C15 120.1(15) . . ?
C16 C17 C18 122.4(18) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C17 C18 C19 120(2) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 116.8(17) . . ?
C20 C19 C19 120.9(12) . 2_656 ?
C18 C19 C19 122.2(12) . 2_656 ?
C19 C20 C21 120.5(19) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C20 121.9(17) . . ?
C16 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
O7 C22 O8 125(2) . . ?
O7 C22 H22 117.7 . . ?
O8 C22 H22 117.7 . . ?
C1 O1 Gd1 158.0(11) . . ?
C1 O2 Gd1 130.0(9) . 4_545 ?
C14 O3 Gd1 138.0(9) . 4_546 ?
C14 O3 Gd1 83.9(8) . 1_556 ?
Gd1 O3 Gd1 123.6(4) 4_546 1_556 ?
C14 O4 Gd1 98.0(9) . 1_556 ?
C15 O5 Gd1 133.5(10) . . ?
C15 O6 Gd1 161.9(11) . 4_545 ?
C22 O7 Gd1 130.8(13) . . ?
C22 O8 H8 109.5 . . ?
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
Gd1 O6 2.308(12) 4 ?
Gd1 O1 2.321(11) . ?
Gd1 O2 2.339(11) 4 ?
Gd1 O5 2.349(11) . ?
Gd1 O3 2.380(10) 4_556 ?
Gd1 O7 2.382(14) . ?
Gd1 O4 2.430(10) 1_554 ?
Gd1 O3 2.710(10) 1_554 ?
Gd1 C14 2.870(14) 1_554 ?
C1 O1 1.203(18) . ?
C1 O2 1.291(18) . ?
C1 C2 1.505(18) . ?
C2 C3 1.36(2) . ?
C2 C7 1.39(2) . ?
C3 C4 1.421(19) . ?
C3 H3 0.9300 . ?
C4 C5 1.39(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.37(2) . ?
C5 C8 1.497(19) . ?
C6 C7 1.40(2) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C13 1.39(2) . ?
C8 C9 1.42(2) . ?
C9 C10 1.39(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.39(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.38(2) . ?
C11 C14 1.520(18) . ?
C12 C13 1.39(2) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O4 1.227(19) . ?
C14 O3 1.279(17) . ?
C14 Gd1 2.870(14) 1_556 ?
C15 O5 1.230(19) . ?
C15 O6 1.263(19) . ?
C15 C16 1.47(2) . ?
C16 C17 1.31(2) . ?
C16 C21 1.39(2) . ?
C17 C18 1.40(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.42(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.36(3) . ?
C19 C19 1.45(4) 2_656 ?
C20 C21 1.39(3) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 O7 1.247(10) . ?
C22 O8 1.301(5) . ?
C22 H22 0.9300 . ?
O2 Gd1 2.339(11) 4_545 ?
O3 Gd1 2.380(10) 4_546 ?
O3 Gd1 2.710(10) 1_556 ?
O4 Gd1 2.430(10) 1_556 ?
O6 Gd1 2.308(12) 4_545 ?
O8 H8 0.8200 . ?
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 0.015 0.000 727 53
2 0.500 0.030 0.027 727 53
