#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:48:24 +0300 (Wed, 05 Apr 2017) $
#$Revision: 195088 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/22/7042278.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_7042278
loop_
_publ_author_name
'Chen, Wei'
'Fan, Ruiqing'
'Zhang, Huijie'
'Dong, Yuwei'
'Wang, Ping'
'Yang, Yulin'
_publ_section_title
;
 Tunable white-light emission PMMA-supported film materials containing
 lanthanide coordination polymers: preparation, characterization, and
 properties.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4265
_journal_page_last               4277
_journal_paper_doi               10.1039/c7dt00218a
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C18 H13 N4 Nd O9'
_chemical_formula_weight         573.56
_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_Hall           'P 65'
_space_group_name_H-M_alt        'P 65'
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-11 deposited with the CCDC.
2017-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   11.3285(3)
_cell_length_b                   11.3285(3)
_cell_length_c                   26.7591(13)
_cell_measurement_reflns_used    4544
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.507
_cell_measurement_theta_min      3.087
_cell_volume                     2974.04(18)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            46059
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         3.087
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.680
_exptl_absorpt_correction_T_max  0.706
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            gray
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_description       block
_exptl_crystal_F_000             1686
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.457
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.139
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4544
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0573P)²+25.4263P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1219
_reflns_Friedel_coverage         0.959
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4427
_reflns_number_total             4544
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00218a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7042272--7042279.cif.'
_cod_original_cell_volume        2974.0(2)
_cod_database_code               7042278
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.406
_shelx_estimated_absorpt_t_max   0.722
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+5/6'
'-y, x-y, z+2/3'
'-x, -y, z+1/2'
'-x+y, -x, z+1/3'
'y, -x+y, z+1/6'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Nd1 Nd 0.02583(5) -0.83179(6) 0.14223(4) 0.02178(16) Uani 1 1 d . .
O1 O 0.1591(13) -0.7096(13) 0.0699(4) 0.050(3) Uani 1 1 d . .
O2 O 0.0065(11) -0.7592(11) 0.0107(4) 0.044(3) Uani 1 1 d . .
O3 O -0.0414(12) -1.0271(10) 0.1928(4) 0.043(2) Uani 1 1 d . .
H3C H -0.1032 -1.0121 0.1997 0.051 Uiso 1 1 calc R U
O4 O 0.0910(11) -0.9865(11) 0.0995(4) 0.040(2) Uani 1 1 d . .
O5 O -0.1886(9) -0.9736(9) 0.1057(4) 0.032(2) Uani 1 1 d . .
O6 O -0.1171(10) -0.8203(12) 0.2103(4) 0.040(2) Uani 1 1 d . .
O7 O 0.1330(11) -0.5782(10) 0.1623(4) 0.039(2) Uani 1 1 d . .
O8 O -0.0490(11) -0.6605(10) 0.1173(4) 0.042(2) Uani 1 1 d . .
O9 O 0.0644(16) -0.4454(10) 0.1341(6) 0.072(4) Uani 1 1 d . .
N1 N 0.4717(15) -0.4530(17) -0.0194(7) 0.069(4) Uani 1 1 d . U
N2 N -0.1950(14) -1.4189(12) 0.1417(5) 0.045(3) Uani 1 1 d . .
N3 N -0.4461(13) -1.2612(16) 0.2077(4) 0.044(3) Uani 1 1 d . .
N4 N 0.0543(14) -0.5558(13) 0.1369(5) 0.042(3) Uani 1 1 d . .
C1 C 0.3691(16) -0.5437(18) 0.0070(6) 0.050(4) Uani 1 1 d . .
H1B H 0.3885 -0.5705 0.0373 0.061 Uiso 1 1 calc R U
C2 C 0.2349(14) -0.6020(14) -0.0069(5) 0.031(3) Uani 1 1 d . .
C3 C 0.2069(17) -0.5759(15) -0.0549(5) 0.042(3) Uani 1 1 d . .
H3B H 0.1186 -0.6205 -0.0675 0.050 Uiso 1 1 calc R U
C4 C 0.316(2) -0.4804(19) -0.0835(7) 0.055(4) Uani 1 1 d . .
H4B H 0.3018 -0.4569 -0.1153 0.066 Uiso 1 1 calc R U
C5 C 0.4416(19) -0.423(2) -0.0646(7) 0.062(5) Uani 1 1 d . .
H5A H 0.5130 -0.3587 -0.0839 0.075 Uiso 1 1 calc R U
C6 C 0.1241(13) -0.6974(12) 0.0276(4) 0.030(3) Uani 1 1 d . U
C7 C -0.1340(16) -1.2882(13) 0.1580(4) 0.033(3) Uani 1 1 d . .
H7A H -0.1105 -1.2188 0.1348 0.040 Uiso 1 1 calc R U
C8 C -0.1052(13) -1.2540(12) 0.2086(4) 0.027(2) Uani 1 1 d . .
C9 C -0.1474(18) -1.3586(15) 0.2422(5) 0.045(4) Uani 1 1 d . .
H9A H -0.1349 -1.3400 0.2763 0.054 Uiso 1 1 calc R U
C10 C -0.2088(19) -1.4924(14) 0.2255(7) 0.050(4) Uani 1 1 d . .
H10A H -0.2361 -1.5646 0.2477 0.061 Uiso 1 1 calc R U
C11 C -0.2282(19) -1.5148(15) 0.1737(6) 0.049(4) Uani 1 1 d . .
H11A H -0.2671 -1.6038 0.1620 0.058 Uiso 1 1 calc R U
C12 C -0.0389(13) -1.1078(13) 0.2241(5) 0.031(2) Uani 1 1 d . .
C13 C -0.3665(11) -1.1630(14) 0.1757(4) 0.027(2) Uani 1 1 d . .
H13A H -0.3085 -1.0748 0.1871 0.032 Uiso 1 1 calc R U
C14 C -0.3715(12) -1.1939(13) 0.1257(4) 0.025(2) Uani 1 1 d . .
C15 C -0.4657(14) -1.3226(14) 0.1083(5) 0.037(3) Uani 1 1 d . .
H15A H -0.4776 -1.3418 0.0743 0.045 Uiso 1 1 calc R U
C16 C -0.5399(16) -1.4196(14) 0.1430(7) 0.046(3) Uani 1 1 d . .
H16A H -0.5969 -1.5092 0.1329 0.055 Uiso 1 1 calc R U
C17 C -0.5317(14) -1.3865(16) 0.1927(6) 0.043(4) Uani 1 1 d . .
H17A H -0.5865 -1.4526 0.2158 0.052 Uiso 1 1 calc R U
C18 C -0.2793(12) -1.0858(13) 0.0882(4) 0.025(2) 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'
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
O5 Nd1 O2 158.9(4) . 6_655
O5 Nd1 O3 81.9(4) . .
O2 Nd1 O3 82.4(4) 6_655 .
O5 Nd1 O1 101.2(4) . .
O2 Nd1 O1 83.6(4) 6_655 .
O3 Nd1 O1 143.9(4) . .
O5 Nd1 O6 82.1(3) . .
O2 Nd1 O6 106.8(4) 6_655 .
O3 Nd1 O6 73.6(4) . .
O1 Nd1 O6 142.5(4) . .
O5 Nd1 O4 84.1(3) . .
O2 Nd1 O4 77.5(3) 6_655 .
O3 Nd1 O4 71.1(4) . .
O1 Nd1 O4 73.5(4) . .
O6 Nd1 O4 143.4(4) . .
O5 Nd1 O7 127.1(3) . .
O2 Nd1 O7 74.0(4) 6_655 .
O3 Nd1 O7 132.8(3) . .
O1 Nd1 O7 73.5(4) . .
O6 Nd1 O7 75.1(4) . .
O4 Nd1 O7 138.2(4) . .
O5 Nd1 O8 77.8(3) . .
O2 Nd1 O8 122.9(4) 6_655 .
O3 Nd1 O8 141.4(4) . .
O1 Nd1 O8 72.9(4) . .
O6 Nd1 O8 71.3(4) . .
O4 Nd1 O8 137.6(4) . .
O7 Nd1 O8 49.8(3) . .
O5 Nd1 N4 103.3(4) . .
O2 Nd1 N4 97.7(4) 6_655 .
O3 Nd1 N4 145.3(4) . .
O1 Nd1 N4 69.6(4) . .
O6 Nd1 N4 73.2(4) . .
O4 Nd1 N4 143.1(4) . .
O7 Nd1 N4 24.5(4) . .
O8 Nd1 N4 25.5(3) . .
C6 O1 Nd1 131.1(10) . .
C6 O2 Nd1 137.8(10) . 2_444
C12 O3 Nd1 161.9(10) . .
C12 O3 H3C 109.5 . .
Nd1 O3 H3C 81.1 . .
C12 O4 Nd1 133.9(9) 2_444 .
C18 O5 Nd1 152.5(9) . .
C18 O6 Nd1 124.3(8) 6_655 .
N4 O7 Nd1 97.3(8) . .
N4 O8 Nd1 95.6(7) . .
C1 N1 C5 116.5(15) . .
C11 N2 C7 118.9(13) . .
C17 N3 C13 122.0(13) . .
O9 N4 O7 122.7(14) . .
O9 N4 O8 120.2(13) . .
O7 N4 O8 116.7(11) . .
O9 N4 Nd1 179.1(13) . .
O7 N4 Nd1 58.2(7) . .
O8 N4 Nd1 58.9(6) . .
N1 C1 C2 124.5(16) . .
N1 C1 H1B 117.7 . .
C2 C1 H1B 117.7 . .
C1 C2 C3 117.6(13) . .
C1 C2 C6 120.6(12) . .
C3 C2 C6 121.7(13) . .
C2 C3 C4 117.6(15) . .
C2 C3 H3B 121.2 . .
C4 C3 H3B 121.2 . .
C5 C4 C3 119.0(17) . .
C5 C4 H4B 120.5 . .
C3 C4 H4B 120.5 . .
C4 C5 N1 124.3(16) . .
C4 C5 H5A 117.9 . .
N1 C5 H5A 117.9 . .
O1 C6 O2 126.0(13) . .
O1 C6 C2 116.6(12) . .
O2 C6 C2 117.4(12) . .
N2 C7 C8 122.3(12) . .
N2 C7 H7A 118.8 . .
C8 C7 H7A 118.8 . .
C9 C8 C7 117.6(12) . .
C9 C8 C12 122.8(12) . .
C7 C8 C12 119.4(11) . .
C8 C9 C10 120.1(14) . .
C8 C9 H9A 120.0 . .
C10 C9 H9A 120.0 . .
C9 C10 C11 117.5(14) . .
C9 C10 H10A 121.2 . .
C11 C10 H10A 121.2 . .
N2 C11 C10 123.5(14) . .
N2 C11 H11A 118.2 . .
C10 C11 H11A 118.2 . .
O4 C12 O3 126.1(13) 6_655 .
O4 C12 C8 117.6(12) 6_655 .
O3 C12 C8 116.3(12) . .
N3 C13 C14 119.1(12) . .
N3 C13 H13A 120.5 . .
C14 C13 H13A 120.5 . .
C13 C14 C15 120.3(12) . .
C13 C14 C18 120.8(11) . .
C15 C14 C18 118.8(11) . .
C16 C15 C14 117.4(13) . .
C16 C15 H15A 121.3 . .
C14 C15 H15A 121.3 . .
C15 C16 C17 120.7(14) . .
C15 C16 H16A 119.7 . .
C17 C16 H16A 119.7 . .
N3 C17 C16 120.1(12) . .
N3 C17 H17A 119.9 . .
C16 C17 H17A 119.9 . .
O6 C18 O5 125.6(11) 2_444 .
O6 C18 C14 117.4(11) 2_444 .
O5 C18 C14 116.9(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O5 2.352(9) .
Nd1 O2 2.356(10) 6_655
Nd1 O3 2.370(10) .
Nd1 O1 2.420(10) .
Nd1 O6 2.483(10) .
Nd1 O4 2.494(10) .
Nd1 O7 2.555(10) .
Nd1 O8 2.564(10) .
Nd1 N4 2.981(12) .
O1 C6 1.229(17) .
O2 C6 1.239(17) .
O2 Nd1 2.356(10) 2_444
O3 C12 1.251(16) .
O3 H3C 0.8200 .
O4 C12 1.240(17) 2_444
O5 C18 1.259(16) .
O6 C18 1.234(15) 6_655
O7 N4 1.245(17) .
O8 N4 1.289(17) .
O9 N4 1.200(16) .
N1 C1 1.31(2) .
N1 C5 1.34(3) .
N2 C11 1.28(2) .
N2 C7 1.356(17) .
N3 C17 1.32(2) .
N3 C13 1.334(17) .
C1 C2 1.37(2) .
C1 H1B 0.9300 .
C2 C3 1.390(19) .
C2 C6 1.495(17) .
C3 C4 1.40(2) .
C3 H3B 0.9300 .
C4 C5 1.33(3) .
C4 H4B 0.9300 .
C5 H5A 0.9300 .
C7 C8 1.402(17) .
C7 H7A 0.9300 .
C8 C9 1.368(18) .
C8 C12 1.494(18) .
C9 C10 1.39(2) .
C9 H9A 0.9300 .
C10 C11 1.41(2) .
C10 H10A 0.9300 .
C11 H11A 0.9300 .
C12 O4 1.240(17) 6_655
C13 C14 1.377(17) .
C13 H13A 0.9300 .
C14 C15 1.387(17) .
C14 C18 1.522(16) .
C15 C16 1.36(2) .
C15 H15A 0.9300 .
C16 C17 1.37(2) .
C16 H16A 0.9300 .
C17 H17A 0.9300 .
C18 O6 1.234(15) 2_444
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Nd1 O7 N4 O9 -179.8(15) . .
Nd1 O7 N4 O8 7.3(13) . .
Nd1 O8 N4 O9 179.7(14) . .
Nd1 O8 N4 O7 -7.3(13) . .
C5 N1 C1 C2 -5(3) . .
N1 C1 C2 C3 8(3) . .
N1 C1 C2 C6 -175.6(18) . .
C1 C2 C3 C4 -7(2) . .
C6 C2 C3 C4 177.0(14) . .
C2 C3 C4 C5 3(3) . .
C3 C4 C5 N1 1(3) . .
C1 N1 C5 C4 0(4) . .
Nd1 O1 C6 O2 -8(2) . .
Nd1 O1 C6 C2 174.3(9) . .
Nd1 O2 C6 O1 -81.5(19) 2_444 .
Nd1 O2 C6 C2 96.6(16) 2_444 .
C1 C2 C6 O1 7(2) . .
C3 C2 C6 O1 -177.4(14) . .
C1 C2 C6 O2 -171.6(15) . .
C3 C2 C6 O2 4(2) . .
C11 N2 C7 C8 0(2) . .
N2 C7 C8 C9 -3(2) . .
N2 C7 C8 C12 -179.5(13) . .
C7 C8 C9 C10 4(2) . .
C12 C8 C9 C10 179.8(15) . .
C8 C9 C10 C11 -2(3) . .
C7 N2 C11 C10 2(3) . .
C9 C10 C11 N2 -2(3) . .
Nd1 O3 C12 O4 43(4) . 6_655
Nd1 O3 C12 C8 -137(3) . .
C9 C8 C12 O4 21(2) . 6_655
C7 C8 C12 O4 -163.6(13) . 6_655
C9 C8 C12 O3 -159.7(15) . .
C7 C8 C12 O3 16.2(18) . .
C17 N3 C13 C14 -1(2) . .
N3 C13 C14 C15 5(2) . .
N3 C13 C14 C18 -178.2(12) . .
C13 C14 C15 C16 -8(2) . .
C18 C14 C15 C16 175.5(13) . .
C14 C15 C16 C17 7(2) . .
C13 N3 C17 C16 1(2) . .
C15 C16 C17 N3 -3(2) . .
Nd1 O5 C18 O6 -97(2) . 2_444
Nd1 O5 C18 C14 81(2) . .
C13 C14 C18 O6 -174.1(12) . 2_444
C15 C14 C18 O6 2.7(18) . 2_444
C13 C14 C18 O5 8.3(18) . .
C15 C14 C18 O5 -174.9(12) . .
