#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:46:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179127 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/89/4308906.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_4308906
loop_
_publ_author_name
'Xiaodan Guo'
'Guangshan Zhu'
'Qianrong Fang'
'Ming Xue'
'Ge Tian'
'Jinyu Sun'
'Xiaotian Li'
'Shilun Qiu'
_publ_section_title
;
Synthesis, Structure and Luminescent Properties of Rare Earth Coordination
Polymers Constructed from Paddle-Wheel Building Blocks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3850
_journal_page_last               3855
_journal_paper_doi               10.1021/ic0500457
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C21 H14 N0 O7 Y'
_chemical_formula_weight         467.23
_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                 106.789(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.1904(14)
_cell_length_b                   17.1122(14)
_cell_length_c                   18.5799(12)
_cell_measurement_temperature    273(2)
_cell_volume                     7667.7(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.875
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0741
_diffrn_reflns_av_sigmaI/netI    0.1267
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            21971
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.542
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.289
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         8324
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.0745
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1069P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1868
_refine_ls_wR_factor_ref         0.2048
_reflns_number_gt                4717
_reflns_number_total             8324
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0500457si20050112_103555_4.cif
_cod_data_source_block           Y(bpdc)1.5(H2O)
_cod_database_code               4308906
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.997247(17) 0.45918(3) 0.10460(3) 0.02900(17) Uani 1 1 d . . .
O1 O 1.06483(15) 0.5559(2) 0.1307(2) 0.0510(10) Uani 1 1 d . . .
O2 O 1.05239(15) 0.4300(2) 0.2193(2) 0.0498(10) Uani 1 1 d . . .
O3 O 0.95105(15) 0.5725(2) 0.0588(2) 0.0444(9) Uani 1 1 d . . .
O4 O 0.92894(13) 0.4686(2) 0.1624(2) 0.0392(8) Uani 1 1 d . . .
O5 O 0.9737(2) 0.3265(2) 0.1190(3) 0.0696(13) Uani 1 1 d . . .
O6 O 0.94265(15) 0.4272(3) -0.0113(2) 0.0551(11) Uani 1 1 d . . .
O7 O 1.06198(15) 0.3937(2) 0.0609(2) 0.0505(10) Uani 1 1 d . . .
C1 C 0.6944(3) 0.2178(5) 0.1926(4) 0.072(2) Uani 1 1 d . . .
C2 C 0.7164(2) 0.2475(4) 0.1389(3) 0.0552(16) Uani 1 1 d . . .
C3 C 0.7656(2) 0.3006(4) 0.1583(3) 0.0539(16) Uani 1 1 d . . .
C4 C 0.8064(3) 0.2912(5) 0.2298(4) 0.072(2) Uani 1 1 d . . .
C5 C 0.8529(3) 0.3376(4) 0.2475(3) 0.0636(19) Uani 1 1 d . . .
C6 C 0.8634(2) 0.3898(3) 0.1964(3) 0.0413(13) Uani 1 1 d . . .
C7 C 0.8234(2) 0.3984(4) 0.1274(3) 0.0587(18) Uani 1 1 d . . .
C8 C 0.7755(3) 0.3547(4) 0.1097(4) 0.0652(19) Uani 1 1 d . . .
C9 C 0.91681(19) 0.4343(3) 0.2150(3) 0.0316(11) Uani 1 1 d . . .
C10 C 0.7751(2) 0.7294(4) 0.0003(3) 0.0587(17) Uani 1 1 d . . .
C11 C 0.8021(3) 0.6789(5) 0.0585(4) 0.081(3) Uani 1 1 d . . .
C12 C 0.8504(3) 0.6403(5) 0.0582(4) 0.073(2) Uani 1 1 d . . .
C13 C 0.8746(2) 0.6504(3) 0.0021(3) 0.0455(14) Uani 1 1 d . . .
C14 C 0.8502(3) 0.7049(5) -0.0540(4) 0.076(2) Uani 1 1 d . . .
C15 C 0.8018(3) 0.7416(5) -0.0548(4) 0.076(2) Uani 1 1 d . . .
C16 C 0.9254(2) 0.6059(3) 0.0002(3) 0.0357(12) Uani 1 1 d . . .
C17 C 1.1922(3) 0.7256(5) 0.0650(4) 0.070(2) Uani 1 1 d . . .
C18 C 1.1471(3) 0.6764(5) 0.0451(4) 0.074(2) Uani 1 1 d . . .
C19 C 1.1253(2) 0.6444(4) 0.0993(3) 0.0505(15) Uani 1 1 d . . .
C20 C 1.1490(3) 0.6671(5) 0.1747(4) 0.077(2) Uani 1 1 d . . .
C21 C 1.0794(2) 0.5883(3) 0.0796(3) 0.0418(13) Uani 1 1 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'
N N 0.0061 0.0033 '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'
Y Y -2.7962 3.5667 '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
O2 Y1 O6 153.14(16) . . ?
O2 Y1 O4 84.97(13) . . ?
O6 Y1 O4 97.56(14) . . ?
O2 Y1 O3 130.55(14) . . ?
O6 Y1 O3 75.37(15) . . ?
O4 Y1 O3 75.19(12) . . ?
O2 Y1 O7 85.39(13) . . ?
O6 Y1 O7 81.09(14) . . ?
O4 Y1 O7 154.72(13) . . ?
O3 Y1 O7 127.82(14) . . ?
O2 Y1 O1 75.17(15) . . ?
O6 Y1 O1 125.33(15) . . ?
O4 Y1 O1 117.27(14) . . ?
O3 Y1 O1 74.81(14) . . ?
O7 Y1 O1 82.51(15) . . ?
O2 Y1 O5 77.69(16) . . ?
O6 Y1 O5 76.94(16) . . ?
O4 Y1 O5 76.59(15) . . ?
O3 Y1 O5 136.98(15) . . ?
O7 Y1 O5 78.55(16) . . ?
O1 Y1 O5 147.92(16) . . ?
C21 O1 Y1 121.2(3) . . ?
C9 O2 Y1 163.7(4) 2_755 . ?
C16 O3 Y1 143.0(3) . . ?
C9 O4 Y1 136.2(3) . . ?
C21 O6 Y1 169.0(4) 5_765 . ?
C16 O7 Y1 134.4(3) 5_765 . ?
C2 C1 C20 122.2(6) . 3_445 ?
C1 C2 C17 117.8(5) . 3_445 ?
C1 C2 C3 122.1(5) . . ?
C17 C2 C3 120.1(5) 3_445 . ?
C8 C3 C4 118.0(5) . . ?
C8 C3 C2 123.3(5) . . ?
C4 C3 C2 118.5(6) . . ?
C5 C4 C3 119.3(6) . . ?
C4 C5 C6 121.9(6) . . ?
C5 C6 C7 117.9(5) . . ?
C5 C6 C9 120.5(5) . . ?
C7 C6 C9 121.6(5) . . ?
C8 C7 C6 121.0(6) . . ?
C3 C8 C7 121.7(6) . . ?
O2 C9 O4 124.7(4) 2_755 . ?
O2 C9 C6 117.5(5) 2_755 . ?
O4 C9 C6 117.6(5) . . ?
C15 C10 C11 115.6(5) . . ?
C15 C10 C10 121.9(7) . 7_665 ?
C11 C10 C10 122.4(7) . 7_665 ?
C12 C11 C10 121.4(6) . . ?
C13 C12 C11 122.0(6) . . ?
C12 C13 C14 117.2(5) . . ?
C12 C13 C16 121.9(5) . . ?
C14 C13 C16 120.9(5) . . ?
C15 C14 C13 120.8(6) . . ?
C14 C15 C10 122.7(6) . . ?
O3 C16 O7 126.1(4) . 5_765 ?
O3 C16 C13 116.6(5) . . ?
O7 C16 C13 117.3(5) 5_765 . ?
C18 C17 C2 121.7(6) . 3 ?
C17 C18 C19 120.9(6) . . ?
C18 C19 C20 118.0(5) . . ?
C18 C19 C21 121.6(5) . . ?
C20 C19 C21 120.3(5) . . ?
C1 C20 C19 119.3(6) 3 . ?
O1 C21 O6 122.3(5) . 5_765 ?
O1 C21 C19 119.1(5) . . ?
O6 C21 C19 118.5(6) 5_765 . ?
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
Y1 O2 2.239(4) . ?
Y1 O6 2.263(4) . ?
Y1 O4 2.282(3) . ?
Y1 O3 2.295(4) . ?
Y1 O7 2.310(3) . ?
Y1 O1 2.323(3) . ?
Y1 O5 2.381(4) . ?
O1 C21 1.244(7) . ?
O2 C9 1.244(6) 2_755 ?
O3 C16 1.235(6) . ?
O4 C9 1.251(6) . ?
O6 C21 1.257(6) 5_765 ?
O7 C16 1.265(6) 5_765 ?
C1 C2 1.372(9) . ?
C1 C20 1.397(8) 3_445 ?
C2 C17 1.384(8) 3_445 ?
C2 C3 1.495(8) . ?
C3 C8 1.366(8) . ?
C3 C4 1.435(8) . ?
C4 C5 1.373(8) . ?
C5 C6 1.384(8) . ?
C6 C7 1.391(8) . ?
C6 C9 1.496(7) . ?
C7 C8 1.376(8) . ?
C9 O2 1.244(6) 2_755 ?
C10 C15 1.394(9) . ?
C10 C11 1.397(8) . ?
C10 C10 1.446(10) 7_665 ?
C11 C12 1.388(8) . ?
C12 C13 1.362(8) . ?
C13 C14 1.401(8) . ?
C13 C16 1.497(7) . ?
C14 C15 1.368(8) . ?
C16 O7 1.265(6) 5_765 ?
C17 C18 1.375(8) . ?
C17 C2 1.384(8) 3 ?
C18 C19 1.390(9) . ?
C19 C20 1.410(8) . ?
C19 C21 1.467(7) . ?
C20 C1 1.397(8) 3 ?
C21 O6 1.257(6) 5_765 ?
