#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:27:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180340 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/09/7200905.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_7200905
loop_
_publ_author_name
'Yang, Qing-Feng'
'Yu, Yang'
'Song, Tian-You'
'Yu, Jie-Hui'
'Zhang, Xiao'
'Xu, Ji-Qing'
'Wang, Tie-Gang'
_publ_section_title
;
 2D and 3D networks of lanthanide with mixed dicarboxylate ligands:
 syntheses, crystal structures and photoluminescent properties
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1642
_journal_paper_doi               10.1039/b900522f
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C7 H3 Dy K O9'
_chemical_formula_sum            'C7 H3 Dy K O9'
_chemical_formula_weight         432.69
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.325(2)
_cell_angle_beta                 103.827(2)
_cell_angle_gamma                106.904(2)
_cell_formula_units_Z            2
_cell_length_a                   6.6560(2)
_cell_length_b                   7.5778(3)
_cell_length_c                   10.9904(3)
_cell_measurement_reflns_used    2446
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      1.98
_cell_volume                     496.21(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Siemens Smart CCD'
_diffrn_measurement_method       'ω scan'
_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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3649
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.990
_exptl_absorpt_correction_T_max  0.5754
_exptl_absorpt_correction_T_min  0.4453
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.896
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.200
_refine_diff_density_min         -1.294
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0265P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0568
_reflns_number_gt                2218
_reflns_number_total             2446
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b900522f.txt
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7200905
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
C1 C 0.1008(7) 0.5145(6) 0.6312(4) 0.0131(8) Uani 1 1 d . . .
C2 C 0.0639(7) 0.6733(6) 0.5942(4) 0.0131(8) Uani 1 1 d . . .
C3 C -0.0352(7) 0.6575(6) 0.4648(4) 0.0149(8) Uani 1 1 d . . .
H3 H -0.0586 0.7634 0.4411 0.018 Uiso 1 1 calc R . .
C4 C 0.2101(8) 0.5222(6) 0.7705(4) 0.0161(9) Uani 1 1 d . . .
C5 C 0.1358(7) 0.8651(6) 0.6914(4) 0.0130(8) Uani 1 1 d . . .
C6 C 0.4679(7) 0.5622(6) 0.4552(4) 0.0133(8) Uani 1 1 d . . .
C7 C 0.9831(8) 1.0981(6) 1.0067(4) 0.0159(9) Uani 1 1 d . . .
H1 H 0.839(10) 1.195(9) 0.696(6) 0.030(17) Uiso 1 1 d . . .
H2 H 0.654(9) 1.168(7) 0.632(5) 0.012(14) Uiso 1 1 d . . .
K1 K 0.6340(2) 0.37423(18) 0.89687(12) 0.0356(3) Uani 1 1 d . . .
O1 O 0.1157(7) 0.3973(5) 0.8179(3) 0.0351(10) Uani 1 1 d . . .
O2 O 0.3939(5) 0.6537(5) 0.8330(3) 0.0207(7) Uani 1 1 d . . .
O3 O 0.3388(5) 0.9606(5) 0.7373(3) 0.0213(7) Uani 1 1 d . . .
O4 O -0.0129(5) 0.9217(5) 0.7152(3) 0.0220(7) Uani 1 1 d . . .
O5 O 0.4945(5) 0.7309(4) 0.5114(3) 0.0160(6) Uani 1 1 d . . .
O6 O 0.6048(5) 0.5145(4) 0.6638(3) 0.0175(7) Uani 1 1 d . . .
O7 O 0.8091(5) 1.0985(5) 0.9318(3) 0.0184(7) Uani 1 1 d . . .
O8 O 0.8679(6) 0.7628(5) 0.9092(3) 0.0216(7) Uani 1 1 d . . .
O9 O 0.7150(6) 1.1331(5) 0.6822(4) 0.0210(7) Uani 1 1 d . . .
Dy1 Dy 0.63606(3) 0.84399(3) 0.743752(19) 0.01073(7) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 '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
C3 C1 C2 118.7(4) 2_566 . ?
C3 C1 C4 118.6(4) 2_566 . ?
C2 C1 C4 122.7(4) . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 C5 118.3(4) . . ?
C1 C2 C5 121.8(4) . . ?
C2 C3 C1 121.4(4) . 2_566 ?
O1 C4 O2 123.1(4) . . ?
O1 C4 C1 118.2(4) . . ?
O2 C4 C1 118.7(4) . . ?
O1 C4 K1 63.5(2) . 2_667 ?
O2 C4 K1 62.6(2) . 2_667 ?
C1 C4 K1 162.6(3) . 2_667 ?
O4 C5 O3 124.6(4) . . ?
O4 C5 C2 117.1(4) . . ?
O3 C5 C2 118.1(4) . . ?
O6 C6 O5 126.8(4) 2_666 . ?
O6 C6 C6 117.1(5) 2_666 2_666 ?
O5 C6 C6 116.0(5) . 2_666 ?
O8 C7 O7 127.4(4) 2_777 . ?
O8 C7 C7 116.4(5) 2_777 2_777 ?
O7 C7 C7 116.3(5) . 2_777 ?
O7 K1 O8 126.95(11) 1_545 . ?
O7 K1 O6 121.97(10) 1_545 . ?
O8 K1 O6 57.98(9) . . ?
O7 K1 O9 57.47(10) 1_545 1_545 ?
O8 K1 O9 106.00(10) . 1_545 ?
O6 K1 O9 65.88(10) . 1_545 ?
O7 K1 O2 78.59(10) 1_545 2_667 ?
O8 K1 O2 109.43(10) . 2_667 ?
O6 K1 O2 159.32(10) . 2_667 ?
O9 K1 O2 134.64(10) 1_545 2_667 ?
O7 K1 O1 90.13(11) 1_545 2_667 ?
O8 K1 O1 70.18(10) . 2_667 ?
O6 K1 O1 128.10(10) . 2_667 ?
O9 K1 O1 137.58(13) 1_545 2_667 ?
O2 K1 O1 42.17(9) 2_667 2_667 ?
O7 K1 O2 173.79(11) 1_545 . ?
O8 K1 O2 57.87(9) . . ?
O6 K1 O2 55.87(9) . . ?
O9 K1 O2 118.72(10) 1_545 . ?
O2 K1 O2 103.94(8) 2_667 . ?
O1 K1 O2 95.52(11) 2_667 . ?
O7 K1 O3 63.97(10) 1_545 1_545 ?
O8 K1 O3 150.49(10) . 1_545 ?
O6 K1 O3 92.63(10) . 1_545 ?
O9 K1 O3 53.46(9) 1_545 1_545 ?
O2 K1 O3 99.43(10) 2_667 1_545 ?
O1 K1 O3 139.26(10) 2_667 1_545 ?
O2 K1 O3 109.88(9) . 1_545 ?
O7 K1 O1 135.90(11) 1_545 . ?
O8 K1 O1 97.11(10) . . ?
O6 K1 O1 77.01(9) . . ?
O9 K1 O1 113.43(11) 1_545 . ?
O2 K1 O1 89.42(9) 2_667 . ?
O1 K1 O1 108.93(9) 2_667 . ?
O2 K1 O1 39.32(8) . . ?
O3 K1 O1 76.73(9) 1_545 . ?
O7 K1 C4 80.47(10) 1_545 2_667 ?
O8 K1 C4 90.96(11) . 2_667 ?
O6 K1 C4 148.26(11) . 2_667 ?
O9 K1 C4 136.85(11) 1_545 2_667 ?
O2 K1 C4 21.58(9) 2_667 2_667 ?
O1 K1 C4 21.21(10) 2_667 2_667 ?
O2 K1 C4 104.00(10) . 2_667 ?
O3 K1 C4 118.54(11) 1_545 2_667 ?
O1 K1 C4 103.06(10) . 2_667 ?
O7 K1 K1 130.53(9) 1_545 2_667 ?
O8 K1 K1 80.55(8) . 2_667 ?
O6 K1 K1 107.42(8) . 2_667 ?
O9 K1 K1 163.64(10) 1_545 2_667 ?
O2 K1 K1 52.24(7) 2_667 2_667 ?
O1 K1 K1 58.60(9) 2_667 2_667 ?
O2 K1 K1 51.70(6) . 2_667 ?
O3 K1 K1 114.17(8) 1_545 2_667 ?
O1 K1 K1 50.33(7) . 2_667 ?
C4 K1 K1 56.31(8) 2_667 2_667 ?
O7 K1 Dy1 33.19(7) 1_545 1_545 ?
O8 K1 Dy1 137.63(8) . 1_545 ?
O6 K1 Dy1 98.61(7) . 1_545 ?
O9 K1 Dy1 34.89(7) 1_545 1_545 ?
O2 K1 Dy1 100.98(7) 2_667 1_545 ?
O1 K1 Dy1 122.99(9) 2_667 1_545 ?
O2 K1 Dy1 140.83(7) . 1_545 ?
O3 K1 Dy1 35.61(6) 1_545 1_545 ?
O1 K1 Dy1 112.29(8) . 1_545 ?
C4 K1 Dy1 110.14(8) 2_667 1_545 ?
K1 K1 Dy1 141.76(6) 2_667 1_545 ?
C4 O1 K1 95.3(3) . 2_667 ?
C4 O1 K1 79.6(3) . . ?
K1 O1 K1 71.07(9) 2_667 . ?
C4 O2 Dy1 126.5(3) . . ?
C4 O2 K1 95.8(3) . 2_667 ?
Dy1 O2 K1 137.70(13) . 2_667 ?
C4 O2 K1 94.2(3) . . ?
Dy1 O2 K1 100.24(11) . . ?
K1 O2 K1 76.06(8) 2_667 . ?
C5 O3 Dy1 127.2(3) . . ?
C5 O3 K1 137.2(3) . 1_565 ?
Dy1 O3 K1 95.30(10) . 1_565 ?
C5 O4 Dy1 147.9(3) . 1_455 ?
C6 O5 Dy1 120.3(3) . . ?
C6 O6 Dy1 119.2(3) 2_666 . ?
C6 O6 K1 134.9(3) 2_666 . ?
Dy1 O6 K1 102.90(10) . . ?
C7 O7 Dy1 116.4(3) . . ?
C7 O7 K1 133.8(3) . 1_565 ?
Dy1 O7 K1 107.34(12) . 1_565 ?
C7 O8 Dy1 115.0(3) 2_777 . ?
C7 O8 K1 135.8(3) 2_777 . ?
Dy1 O8 K1 105.96(12) . . ?
Dy1 O9 K1 99.02(12) . 1_565 ?
O7 Dy1 O4 84.85(11) . 1_655 ?
O7 Dy1 O2 95.23(11) . . ?
O4 Dy1 O2 144.76(12) 1_655 . ?
O7 Dy1 O9 71.46(12) . . ?
O4 Dy1 O9 71.45(13) 1_655 . ?
O2 Dy1 O9 141.77(13) . . ?
O7 Dy1 O3 81.86(11) . . ?
O4 Dy1 O3 141.72(12) 1_655 . ?
O2 Dy1 O3 72.43(12) . . ?
O9 Dy1 O3 70.30(12) . . ?
O7 Dy1 O8 68.67(11) . . ?
O4 Dy1 O8 72.33(12) 1_655 . ?
O2 Dy1 O8 74.94(12) . . ?
O9 Dy1 O8 127.53(13) . . ?
O3 Dy1 O8 133.21(12) . . ?
O7 Dy1 O5 149.67(11) . . ?
O4 Dy1 O5 85.78(11) 1_655 . ?
O2 Dy1 O5 108.80(11) . . ?
O9 Dy1 O5 78.21(12) . . ?
O3 Dy1 O5 87.91(11) . . ?
O8 Dy1 O5 134.57(11) . . ?
O7 Dy1 O6 140.12(11) . . ?
O4 Dy1 O6 85.18(11) 1_655 . ?
O2 Dy1 O6 72.29(11) . . ?
O9 Dy1 O6 139.56(12) . . ?
O3 Dy1 O6 126.43(11) . . ?
O8 Dy1 O6 71.51(11) . . ?
O5 Dy1 O6 67.30(10) . . ?
O7 Dy1 K1 39.47(8) . 1_565 ?
O4 Dy1 K1 100.92(8) 1_655 1_565 ?
O2 Dy1 K1 101.19(9) . 1_565 ?
O9 Dy1 K1 46.10(9) . 1_565 ?
O3 Dy1 K1 49.09(8) . 1_565 ?
O8 Dy1 K1 107.86(8) . 1_565 ?
O5 Dy1 K1 115.24(7) . 1_565 ?
O6 Dy1 K1 173.44(8) . 1_565 ?
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
C1 C3 1.399(6) 2_566 ?
C1 C2 1.405(6) . ?
C1 C4 1.512(6) . ?
C2 C3 1.384(6) . ?
C2 C5 1.509(6) . ?
C3 C1 1.399(6) 2_566 ?
C4 O1 1.245(5) . ?
C4 O2 1.267(5) . ?
C4 K1 3.427(5) 2_667 ?
C5 O4 1.250(5) . ?
C5 O3 1.257(5) . ?
C6 O6 1.242(5) 2_666 ?
C6 O5 1.258(5) . ?
C6 C6 1.552(8) 2_666 ?
C7 O8 1.246(6) 2_777 ?
C7 O7 1.252(5) . ?
C7 C7 1.554(9) 2_777 ?
K1 O7 2.713(3) 1_545 ?
K1 O8 2.864(4) . ?
K1 O6 2.930(3) . ?
K1 O9 2.972(4) 1_545 ?
K1 O2 3.059(3) 2_667 ?
K1 O1 3.079(4) 2_667 ?
K1 O2 3.082(4) . ?
K1 O3 3.092(4) 1_545 ?
K1 O1 3.415(5) . ?
K1 C4 3.427(5) 2_667 ?
K1 K1 3.784(2) 2_667 ?
K1 Dy1 4.0738(12) 1_545 ?
O1 K1 3.079(4) 2_667 ?
O2 Dy1 2.356(3) . ?
O2 K1 3.059(3) 2_667 ?
O3 Dy1 2.382(3) . ?
O3 K1 3.092(3) 1_565 ?
O4 Dy1 2.350(3) 1_455 ?
O5 Dy1 2.396(3) . ?
O6 C6 1.242(5) 2_666 ?
O6 Dy1 2.424(3) . ?
O7 Dy1 2.336(3) . ?
O7 K1 2.713(3) 1_565 ?
O8 C7 1.246(6) 2_777 ?
O8 Dy1 2.383(3) . ?
O9 Dy1 2.359(3) . ?
O9 K1 2.972(4) 1_565 ?
Dy1 O4 2.350(3) 1_655 ?
Dy1 K1 4.0738(12) 1_565 ?
