#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:46:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179127 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/89/4308905.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_4308905
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 H12 Er N0 O7'
_chemical_formula_weight         543.57
_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                 106.6730(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.1508(11)
_cell_length_b                   17.0903(11)
_cell_length_c                   18.5354(10)
_cell_measurement_temperature    273(2)
_cell_volume                     7632.2(7)
_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 0.884
_diffrn_measured_fraction_theta_max 0.884
_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  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21851
_diffrn_reflns_theta_full        28.09
_diffrn_reflns_theta_max         28.09
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.220
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.946
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.878
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         8222
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0012P)²+238.9507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1382
_reflns_number_gt                7403
_reflns_number_total             8222
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0500457si20050112_103555_3.cif
_cod_data_source_block           Er(bpdc)1.5(H2O)
_cod_database_code               4308905
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
Er1 Er 0.997215(11) 1.040638(18) 0.104548(17) 0.02846(10) Uani 1 1 d . . .
O1 O 0.9382(2) 0.8954(4) -0.0604(3) 0.0487(15) Uani 1 1 d . . .
O2 O 0.9516(2) 0.9275(3) 0.0596(3) 0.0430(13) Uani 1 1 d . . .
O3 O 1.0581(2) 0.9290(4) 0.0108(3) 0.0534(16) Uani 1 1 d . . .
O4 O 1.0656(2) 0.9442(3) 0.1314(3) 0.0438(13) Uani 1 1 d . . .
O5 O 1.42912(18) 0.5288(3) 0.1621(3) 0.0329(11) Uani 1 1 d . . .
O6 O 1.4479(2) 0.5694(4) 0.2810(3) 0.0511(16) Uani 1 1 d . . .
O7 O 0.9740(3) 1.1732(4) 0.1192(4) 0.0694(19) Uani 1 1 d . . .
C1 C 0.9255(3) 0.8945(4) 0.0003(4) 0.0333(15) Uani 1 1 d . . .
C2 C 0.8745(3) 0.8495(5) 0.0012(5) 0.0436(19) Uani 1 1 d . . .
C3 C 0.8501(4) 0.7970(7) -0.0544(6) 0.067(3) Uani 1 1 d U . .
H3A H 0.8659 0.7884 -0.0933 0.081 Uiso 1 1 calc R . .
C4 C 0.8023(4) 0.7562(7) -0.0541(6) 0.076(4) Uani 1 1 d . . .
H4A H 0.7878 0.7192 -0.0913 0.092 Uiso 1 1 calc R . .
C5 C 0.7761(4) 0.7701(6) 0.0007(5) 0.059(3) Uani 1 1 d . . .
C6 C 0.8013(4) 0.8222(8) 0.0575(6) 0.080(4) Uani 1 1 d . . .
H6A H 0.7852 0.8319 0.0959 0.096 Uiso 1 1 calc R . .
C7 C 0.8505(4) 0.8603(8) 0.0581(6) 0.078(4) Uani 1 1 d . . .
H7A H 0.8672 0.8936 0.0978 0.094 Uiso 1 1 calc R . .
C8 C 1.0795(3) 0.9125(5) 0.0792(5) 0.0432(18) Uani 1 1 d . . .
C9 C 1.1260(3) 0.8557(5) 0.0997(5) 0.047(2) Uani 1 1 d . . .
C10 C 1.1470(4) 0.8248(8) 0.0452(5) 0.070(3) Uani 1 1 d . . .
H10A H 1.1315 0.8386 -0.0050 0.085 Uiso 1 1 calc R . .
C11 C 1.1919(4) 0.7725(7) 0.0652(5) 0.071(3) Uani 1 1 d . . .
H11A H 1.2051 0.7510 0.0276 0.085 Uiso 1 1 calc R . .
C12 C 1.2169(3) 0.7522(6) 0.1397(5) 0.055(2) Uani 1 1 d . . .
C13 C 1.1944(4) 0.7828(8) 0.1925(5) 0.079(4) Uani 1 1 d . . .
H13A H 1.2097 0.7691 0.2428 0.095 Uiso 1 1 calc R . .
C14 C 1.1495(4) 0.8333(7) 0.1737(5) 0.070(3) Uani 1 1 d . . .
H14A H 1.1350 0.8524 0.2111 0.084 Uiso 1 1 calc R . .
C15 C 1.4174(3) 0.5660(4) 0.2149(4) 0.0291(14) Uani 1 1 d . . .
C16 C 1.3639(3) 0.6102(5) 0.1968(4) 0.0378(16) Uani 1 1 d . . .
C17 C 1.3234(3) 0.5998(6) 0.1277(5) 0.053(2) Uani 1 1 d . . .
H17A H 1.3290 0.5631 0.0936 0.063 Uiso 1 1 calc R . .
C18 C 1.2753(4) 0.6438(6) 0.1098(5) 0.060(3) Uani 1 1 d . . .
H18A H 1.2487 0.6357 0.0638 0.073 Uiso 1 1 calc R . .
C19 C 1.2659(3) 0.6996(6) 0.1590(5) 0.057(2) Uani 1 1 d . . .
C20 C 1.3058(4) 0.7090(7) 0.2301(5) 0.067(3) Uani 1 1 d . . .
H20A H 1.3001 0.7451 0.2647 0.080 Uiso 1 1 calc R . .
C21 C 1.3539(4) 0.6633(7) 0.2477(5) 0.061(3) Uani 1 1 d . . .
H21A H 1.3798 0.6688 0.2947 0.074 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'
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'
Er Er -0.2586 4.9576 '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 Er1 O3 153.9(2) 4_755 5_775 ?
O6 Er1 O5 85.25(18) 4_755 3_455 ?
O3 Er1 O5 97.0(2) 5_775 3_455 ?
O6 Er1 O2 130.1(2) 4_755 . ?
O3 Er1 O2 74.9(2) 5_775 . ?
O5 Er1 O2 74.20(18) 3_455 . ?
O6 Er1 O1 85.74(19) 4_755 5_775 ?
O3 Er1 O1 81.9(2) 5_775 5_775 ?
O5 Er1 O1 156.4(2) 3_455 5_775 ?
O2 Er1 O1 127.37(19) . 5_775 ?
O6 Er1 O4 74.6(2) 4_755 . ?
O3 Er1 O4 125.7(2) 5_775 . ?
O5 Er1 O4 116.52(19) 3_455 . ?
O2 Er1 O4 75.0(2) . . ?
O1 Er1 O4 81.8(2) 5_775 . ?
O6 Er1 O7 77.6(3) 4_755 . ?
O3 Er1 O7 77.5(3) 5_775 . ?
O5 Er1 O7 77.8(2) 3_455 . ?
O2 Er1 O7 137.4(2) . . ?
O1 Er1 O7 79.0(2) 5_775 . ?
O4 Er1 O7 147.2(2) . . ?
C1 O1 Er1 135.5(5) . 5_775 ?
C1 O2 Er1 142.3(5) . . ?
C8 O3 Er1 167.7(5) . 5_775 ?
C8 O4 Er1 119.8(5) . . ?
C15 O5 Er1 133.6(4) . 3_545 ?
C15 O6 Er1 164.5(6) . 4_745 ?
O2 C1 O1 125.6(6) . . ?
O2 C1 C2 117.3(6) . . ?
O1 C1 C2 117.1(6) . . ?
C7 C2 C3 117.7(7) . . ?
C7 C2 C1 120.5(7) . . ?
C3 C2 C1 121.8(7) . . ?
C2 C3 C4 121.8(8) . . ?
C5 C4 C3 120.8(9) . . ?
C4 C5 C6 117.3(7) . . ?
C4 C5 C5 121.2(10) . 7_665 ?
C6 C5 C5 121.5(10) . 7_665 ?
C5 C6 C7 121.1(8) . . ?
C2 C7 C6 121.1(8) . . ?
O4 C8 O3 123.4(8) . . ?
O4 C8 C9 117.6(7) . . ?
O3 C8 C9 118.8(8) . . ?
C10 C9 C14 118.6(8) . . ?
C10 C9 C8 120.3(8) . . ?
C14 C9 C8 121.1(8) . . ?
C9 C10 C11 120.1(8) . . ?
C12 C11 C10 121.5(8) . . ?
C13 C12 C11 117.1(8) . . ?
C13 C12 C19 123.1(8) . . ?
C11 C12 C19 119.9(8) . . ?
C12 C13 C14 122.2(8) . . ?
C9 C14 C13 120.6(8) . . ?
O6 C15 O5 124.6(6) . . ?
O6 C15 C16 117.2(6) . . ?
O5 C15 C16 118.2(6) . . ?
C21 C16 C17 118.7(7) . . ?
C21 C16 C15 120.4(7) . . ?
C17 C16 C15 120.9(7) . . ?
C18 C17 C16 120.6(8) . . ?
C17 C18 C19 121.3(8) . . ?
C18 C19 C20 118.7(8) . . ?
C18 C19 C12 123.1(8) . . ?
C20 C19 C12 118.2(8) . . ?
C21 C20 C19 119.2(9) . . ?
C16 C21 C20 121.5(8) . . ?
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
Er1 O6 2.229(5) 4_755 ?
Er1 O3 2.251(6) 5_775 ?
Er1 O5 2.271(4) 3_455 ?
Er1 O2 2.280(5) . ?
Er1 O1 2.295(5) 5_775 ?
Er1 O4 2.331(5) . ?
Er1 O7 2.374(7) . ?
O1 C1 1.254(9) . ?
O1 Er1 2.295(5) 5_775 ?
O2 C1 1.243(9) . ?
O3 C8 1.260(10) . ?
O3 Er1 2.251(6) 5_775 ?
O4 C8 1.243(10) . ?
O5 C15 1.271(8) . ?
O5 Er1 2.271(4) 3_545 ?
O6 C15 1.246(9) . ?
O6 Er1 2.229(5) 4_745 ?
C1 C2 1.500(9) . ?
C2 C7 1.370(11) . ?
C2 C3 1.373(12) . ?
C3 C4 1.390(12) . ?
C4 C5 1.380(12) . ?
C5 C6 1.387(12) . ?
C5 C5 1.477(14) 7_665 ?
C6 C7 1.394(11) . ?
C8 C9 1.483(10) . ?
C9 C10 1.372(12) . ?
C9 C14 1.382(12) . ?
C10 C11 1.403(12) . ?
C11 C12 1.388(12) . ?
C12 C13 1.367(12) . ?
C12 C19 1.484(11) . ?
C13 C14 1.384(12) . ?
C15 C16 1.495(9) . ?
C16 C21 1.383(12) . ?
C16 C17 1.400(11) . ?
C17 C18 1.382(11) . ?
C18 C19 1.386(13) . ?
C19 C20 1.420(12) . ?
C20 C21 1.398(11) . ?
