#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:48:24 +0300 (Wed, 05 Apr 2017) $
#$Revision: 195088 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/22/7042279.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_7042279
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 Gd N4 O9'
_chemical_formula_weight         586.57
_space_group_crystal_system      hexagonal
_space_group_IT_number           169
_space_group_name_Hall           'P 61'
_space_group_name_H-M_alt        'P 61'
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_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                   11.2815(2)
_cell_length_b                   11.2815(2)
_cell_length_c                   26.6752(10)
_cell_measurement_reflns_used    4492
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.469
_cell_measurement_theta_min      3.098
_cell_volume                     2940.17(13)
_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 0.999
_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  0.0763
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_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            45464
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.469
_diffrn_reflns_theta_min         3.098
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.446
_exptl_absorpt_correction_T_max  0.617
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.988
_exptl_crystal_description       block
_exptl_crystal_F_000             1710
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.780
_refine_diff_density_min         -1.476
_refine_diff_density_rms         0.194
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4492
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0474
_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)+(0.0542P)²+50.7788P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1360
_reflns_Friedel_coverage         0.958
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4458
_reflns_number_total             4492
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00218a2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7042272--7042279.cif.'
_cod_original_cell_volume        2940.17(15)
_cod_database_code               7042279
_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   0.306
_shelx_estimated_absorpt_t_max   0.644
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/6'
'-y, x-y, z+1/3'
'-x, -y, z+1/2'
'-x+y, -x, z+2/3'
'y, -x+y, z+5/6'
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
Gd1 Gd 0.82848(7) 0.85519(6) -0.00442(5) 0.01908(18) Uani 1 1 d . .
O1 O 0.7112(13) 0.8625(15) 0.0682(4) 0.037(3) Uani 1 1 d . .
O2 O 0.7604(12) 0.7608(14) 0.1285(5) 0.034(3) Uani 1 1 d . .
O3 O 0.9792(13) 1.0690(12) 0.0388(4) 0.032(3) Uani 1 1 d . .
O4 O 1.0209(12) 0.9846(13) -0.0547(5) 0.037(3) Uani 1 1 d . .
H4A H 1.0430 1.0175 -0.0266 0.055 Uiso 1 1 calc R U
O5 O 0.8148(14) 0.7066(13) -0.0727(4) 0.034(3) Uani 1 1 d . .
O6 O 0.9667(12) 0.7841(13) 0.0309(5) 0.030(3) Uani 1 1 d . .
O7 O 0.5811(12) 0.7117(13) -0.0238(4) 0.032(3) Uani 1 1 d . .
O8 O 0.6643(13) 0.6117(13) 0.0205(5) 0.035(3) Uani 1 1 d . .
O9 O 0.4471(13) 0.5093(16) 0.0042(7) 0.060(4) Uani 1 1 d . U
N1 N 0.450(2) 0.919(2) 0.1562(9) 0.062(5) Uani 1 1 d . U
N2 N 1.1945(17) 1.4156(14) 0.1621(6) 0.039(3) Uani 1 1 d . U
N3 N 0.8135(18) 0.5564(16) -0.2369(5) 0.040(4) Uani 1 1 d . U
N4 N 0.5563(16) 0.6084(15) 0.0015(6) 0.037(3) Uani 1 1 d . .
C1 C 0.538(2) 0.904(2) 0.1303(7) 0.040(4) Uani 1 1 d . U
H1B H 0.5604 0.9445 0.0988 0.049 Uiso 1 1 calc R U
C2 C 0.6032(18) 0.8328(17) 0.1447(6) 0.028(3) Uani 1 1 d . .
C3 C 0.5777(17) 0.781(2) 0.1940(6) 0.035(4) Uani 1 1 d . .
H3B H 0.6243 0.7399 0.2073 0.042 Uiso 1 1 calc R U
C4 C 0.481(2) 0.794(2) 0.2226(8) 0.047(5) Uani 1 1 d . .
H4B H 0.4595 0.7578 0.2548 0.057 Uiso 1 1 calc R U
C5 C 0.420(2) 0.859(3) 0.2031(9) 0.053(6) Uani 1 1 d . U
H5A H 0.3536 0.8638 0.2222 0.064 Uiso 1 1 calc R U
C6 C 0.7007(15) 0.8167(16) 0.1110(5) 0.024(3) Uani 1 1 d . .
C7 C 1.1302(19) 1.2838(16) 0.1459(6) 0.029(3) Uani 1 1 d . U
H7A H 1.1037 1.2144 0.1695 0.035 Uiso 1 1 calc R U
C8 C 1.1022(15) 1.2481(16) 0.0958(6) 0.024(3) Uani 1 1 d . .
C9 C 1.144(2) 1.352(2) 0.0607(7) 0.043(5) Uani 1 1 d . .
H9A H 1.1316 1.3317 0.0267 0.051 Uiso 1 1 calc R U
C10 C 1.206(2) 1.4885(17) 0.0778(7) 0.038(4) Uani 1 1 d . U
H10A H 1.2323 1.5608 0.0555 0.046 Uiso 1 1 calc R U
C11 C 1.226(2) 1.511(2) 0.1297(8) 0.045(5) Uani 1 1 d . .
H11A H 1.2649 1.6006 0.1413 0.054 Uiso 1 1 calc R U
C12 C 1.0327(16) 1.1009(17) 0.0804(6) 0.027(3) Uani 1 1 d . .
C13 C 0.7950(15) 0.6359(15) -0.2046(5) 0.022(3) Uani 1 1 d . U
H13A H 0.7656 0.6949 -0.2160 0.026 Uiso 1 1 calc R U
C14 C 0.8195(15) 0.6302(14) -0.1547(5) 0.021(3) Uani 1 1 d . .
C15 C 0.853(2) 0.5351(18) -0.1365(7) 0.034(4) Uani 1 1 d . .
H15A H 0.8585 0.5228 -0.1023 0.041 Uiso 1 1 calc R U
C16 C 0.878(2) 0.4609(19) -0.1709(8) 0.040(4) Uani 1 1 d . .
H16A H 0.9125 0.4050 -0.1606 0.048 Uiso 1 1 calc R U
C17 C 0.853(2) 0.469(2) -0.2211(8) 0.042(5) Uani 1 1 d . .
H17A H 0.8630 0.4126 -0.2442 0.050 Uiso 1 1 calc R U
C18 C 0.8040(15) 0.7261(14) -0.1180(5) 0.019(3) 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'
Gd Gd -0.1653 3.9035 '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'
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
O6 Gd1 O2 159.5(5) . 6_564
O6 Gd1 O4 82.7(5) . .
O2 Gd1 O4 82.3(5) 6_564 .
O6 Gd1 O1 99.6(4) . .
O2 Gd1 O1 84.6(5) 6_564 .
O4 Gd1 O1 143.8(5) . .
O6 Gd1 O5 83.5(4) . .
O2 Gd1 O5 105.5(4) 6_564 .
O4 Gd1 O5 73.7(5) . .
O1 Gd1 O5 142.5(5) . .
O6 Gd1 O3 83.7(4) . .
O2 Gd1 O3 78.3(4) 6_564 .
O4 Gd1 O3 71.5(4) . .
O1 Gd1 O3 72.8(5) . .
O5 Gd1 O3 144.2(5) . .
O6 Gd1 O7 126.8(4) . .
O2 Gd1 O7 73.7(5) 6_564 .
O4 Gd1 O7 132.6(4) . .
O1 Gd1 O7 74.2(4) . .
O5 Gd1 O7 74.4(4) . .
O3 Gd1 O7 138.2(4) . .
O6 Gd1 O8 76.5(4) . .
O2 Gd1 O8 123.6(5) 6_564 .
O4 Gd1 O8 141.2(5) . .
O1 Gd1 O8 72.7(5) . .
O5 Gd1 O8 71.7(4) . .
O3 Gd1 O8 136.4(4) . .
O7 Gd1 O8 50.9(4) . .
O6 Gd1 N4 102.6(5) . .
O2 Gd1 N4 97.7(5) 6_564 .
O4 Gd1 N4 145.6(5) . .
O1 Gd1 N4 69.7(5) . .
O5 Gd1 N4 73.2(4) . .
O3 Gd1 N4 142.5(4) . .
O7 Gd1 N4 24.9(4) . .
O8 Gd1 N4 26.1(4) . .
C6 O1 Gd1 132.8(11) . .
C6 O2 Gd1 136.8(11) . 2_655
C12 O3 Gd1 135.7(11) . .
C12 O4 Gd1 162.1(12) 6_564 .
C12 O4 H4A 109.5 6_564 .
Gd1 O4 H4A 74.6 . .
C18 O5 Gd1 125.8(10) . .
C18 O6 Gd1 153.2(11) 2_655 .
N4 O7 Gd1 98.6(10) . .
N4 O8 Gd1 95.5(9) . .
C1 N1 C5 115.6(19) . .
C11 N2 C7 118.5(16) . .
C13 N3 C17 121.0(15) . .
O9 N4 O7 123.8(17) . .
O9 N4 O8 121.4(16) . .
O7 N4 O8 114.4(13) . .
O9 N4 Gd1 179.6(15) . .
O7 N4 Gd1 56.5(8) . .
O8 N4 Gd1 58.4(8) . .
N1 C1 C2 126.4(19) . .
N1 C1 H1B 116.8 . .
C2 C1 H1B 116.8 . .
C1 C2 C3 116.2(16) . .
C1 C2 C6 122.3(15) . .
C3 C2 C6 121.4(16) . .
C4 C3 C2 118.5(18) . .
C4 C3 H3B 120.7 . .
C2 C3 H3B 120.7 . .
C5 C4 C3 119(2) . .
C5 C4 H4B 120.5 . .
C3 C4 H4B 120.5 . .
C4 C5 N1 123.9(19) . .
C4 C5 H5A 118.1 . .
N1 C5 H5A 118.1 . .
O2 C6 O1 127.4(15) . .
O2 C6 C2 117.4(14) . .
O1 C6 C2 115.2(14) . .
N2 C7 C8 123.0(15) . .
N2 C7 H7A 118.5 . .
C8 C7 H7A 118.5 . .
C9 C8 C7 118.3(16) . .
C9 C8 C12 121.3(15) . .
C7 C8 C12 120.3(14) . .
C8 C9 C10 118.6(17) . .
C8 C9 H9A 120.7 . .
C10 C9 H9A 120.7 . .
C11 C10 C9 117.5(16) . .
C11 C10 H10A 121.3 . .
C9 C10 H10A 121.3 . .
N2 C11 C10 123.9(17) . .
N2 C11 H11A 118.0 . .
C10 C11 H11A 118.0 . .
O3 C12 O4 125.8(16) . 2_655
O3 C12 C8 118.8(15) . .
O4 C12 C8 115.4(14) 2_655 .
N3 C13 C14 119.6(15) . .
N3 C13 H13A 120.2 . .
C14 C13 H13A 120.2 . .
C13 C14 C15 121.0(15) . .
C13 C14 C18 119.4(13) . .
C15 C14 C18 119.5(13) . .
C16 C15 C14 117.3(16) . .
C16 C15 H15A 121.3 . .
C14 C15 H15A 121.3 . .
C15 C16 C17 119.9(17) . .
C15 C16 H16A 120.1 . .
C17 C16 H16A 120.1 . .
N3 C17 C16 120.6(15) . .
N3 C17 H17A 119.7 . .
C16 C17 H17A 119.7 . .
O5 C18 O6 125.9(14) . 6_564
O5 C18 C14 116.1(12) . .
O6 C18 C14 118.1(12) 6_564 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O6 2.284(12) .
Gd1 O2 2.308(12) 6_564
Gd1 O4 2.340(12) .
Gd1 O1 2.370(11) .
Gd1 O5 2.427(11) .
Gd1 O3 2.437(12) .
Gd1 O7 2.481(12) .
Gd1 O8 2.516(12) .
Gd1 N4 2.942(15) .
O1 C6 1.236(19) .
O2 C6 1.22(2) .
O2 Gd1 2.308(12) 2_655
O3 C12 1.23(2) .
O4 C12 1.25(2) 6_564
O4 H4A 0.8200 .
O5 C18 1.245(17) .
O6 C18 1.251(18) 2_655
O7 N4 1.25(2) .
O8 N4 1.30(2) .
O9 N4 1.18(2) .
N1 C1 1.30(3) .
N1 C5 1.38(3) .
N2 C11 1.28(3) .
N2 C7 1.36(2) .
N3 C13 1.33(2) .
N3 C17 1.34(3) .
C1 C2 1.38(3) .
C1 H1B 0.9300 .
C2 C3 1.41(2) .
C2 C6 1.50(2) .
C3 C4 1.39(3) .
C3 H3B 0.9300 .
C4 C5 1.34(3) .
C4 H4B 0.9300 .
C5 H5A 0.9300 .
C7 C8 1.38(2) .
C7 H7A 0.9300 .
C8 C9 1.38(2) .
C8 C12 1.50(2) .
C9 C10 1.41(3) .
C9 H9A 0.9300 .
C10 C11 1.41(3) .
C10 H10A 0.9300 .
C11 H11A 0.9300 .
C12 O4 1.25(2) 2_655
C13 C14 1.37(2) .
C13 H13A 0.9300 .
C14 C15 1.39(2) .
C14 C18 1.53(2) .
C15 C16 1.36(2) .
C15 H15A 0.9300 .
C16 C17 1.38(3) .
C16 H16A 0.9300 .
C17 H17A 0.9300 .
C18 O6 1.251(18) 6_564
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
Gd1 O7 N4 O9 179.6(17) . .
Gd1 O7 N4 O8 -7.8(15) . .
Gd1 O8 N4 O9 -179.6(17) . .
Gd1 O8 N4 O7 7.6(15) . .
C5 N1 C1 C2 1(4) . .
N1 C1 C2 C3 -5(3) . .
N1 C1 C2 C6 178(2) . .
C1 C2 C3 C4 6(3) . .
C6 C2 C3 C4 -177.0(18) . .
C2 C3 C4 C5 -3(3) . .
C3 C4 C5 N1 -2(4) . .
C1 N1 C5 C4 3(4) . .
Gd1 O2 C6 O1 81(2) 2_655 .
Gd1 O2 C6 C2 -99.0(18) 2_655 .
Gd1 O1 C6 O2 6(3) . .
Gd1 O1 C6 C2 -174.1(11) . .
C1 C2 C6 O2 174.7(17) . .
C3 C2 C6 O2 -2(2) . .
C1 C2 C6 O1 -5(2) . .
C3 C2 C6 O1 178.0(16) . .
C11 N2 C7 C8 3(3) . .
N2 C7 C8 C9 1(3) . .
N2 C7 C8 C12 179.1(16) . .
C7 C8 C9 C10 -4(3) . .
C12 C8 C9 C10 178.4(17) . .
C8 C9 C10 C11 2(3) . .
C7 N2 C11 C10 -4(3) . .
C9 C10 C11 N2 2(3) . .
Gd1 O3 C12 O4 11(3) . 2_655
Gd1 O3 C12 C8 -170.0(11) . .
C9 C8 C12 O3 -20(3) . .
C7 C8 C12 O3 162.3(16) . .
C9 C8 C12 O4 159.5(18) . 2_655
C7 C8 C12 O4 -18(2) . 2_655
C17 N3 C13 C14 2(3) . .
N3 C13 C14 C15 -5(2) . .
N3 C13 C14 C18 177.4(14) . .
C13 C14 C15 C16 8(3) . .
C18 C14 C15 C16 -174.1(16) . .
C14 C15 C16 C17 -8(3) . .
C13 N3 C17 C16 -2(3) . .
C15 C16 C17 N3 5(3) . .
Gd1 O5 C18 O6 -8(2) . 6_564
Gd1 O5 C18 C14 170.8(9) . .
C13 C14 C18 O5 173.3(14) . .
C15 C14 C18 O5 -4(2) . .
C13 C14 C18 O6 -8(2) . 6_564
C15 C14 C18 O6 174.6(15) . 6_564
