#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:27:48 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180340 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/09/7200904.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_7200904
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 K O9 Tb'
_chemical_formula_sum            'C7 H3 K O9 Tb'
_chemical_formula_weight         429.11
_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                100.210(4)
_cell_angle_beta                 103.892(4)
_cell_angle_gamma                106.921(4)
_cell_formula_units_Z            2
_cell_length_a                   6.6743(4)
_cell_length_b                   7.6033(5)
_cell_length_c                   11.0030(6)
_cell_measurement_reflns_used    1901
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.76
_cell_measurement_theta_min      1.98
_cell_volume                     499.87(6)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2997
_diffrn_reflns_theta_full        25.76
_diffrn_reflns_theta_max         25.76
_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    7.532
_exptl_absorpt_correction_T_max  0.5627
_exptl_absorpt_correction_T_min  0.4885
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.851
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             402
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.979
_refine_diff_density_min         -1.494
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         1901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0362P)²+0.2181P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0619
_reflns_number_gt                1783
_reflns_number_total             1901
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b900522f.txt
_cod_data_source_block           7
_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_cell_volume        499.87(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7200904
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 0.8999(8) 0.4863(7) 0.3697(4) 0.0132(9) Uani 1 1 d . . .
C2 C 0.9359(7) 0.3268(7) 0.4062(4) 0.0125(9) Uani 1 1 d . . .
C3 C 1.0347(8) 0.3440(7) 0.5358(5) 0.0142(10) Uani 1 1 d . . .
H3 H 1.0577 0.2386 0.5600 0.017 Uiso 1 1 calc R . .
C4 C 0.7919(8) 0.4784(7) 0.2288(5) 0.0160(10) Uani 1 1 d . . .
C5 C 0.8668(8) 0.1356(7) 0.3098(5) 0.0147(10) Uani 1 1 d . . .
C6 C 0.5310(7) 0.4378(7) 0.5448(4) 0.0128(10) Uani 1 1 d . . .
C7 C 0.0158(8) -0.0975(7) -0.0070(4) 0.0155(10) Uani 1 1 d . . .
H1 H 0.150(11) -0.205(9) 0.291(6) 0.021(15) Uiso 1 1 d . . .
H2 H 0.372(12) -0.157(9) 0.376(6) 0.031(18) Uiso 1 1 d . . .
K1 K 0.3649(3) 0.6253(2) 0.10294(13) 0.0382(3) Uani 1 1 d . . .
O1 O 0.8873(7) 0.6005(6) 0.1819(4) 0.0382(11) Uani 1 1 d . . .
O2 O 0.6076(6) 0.3473(5) 0.1668(3) 0.0218(8) Uani 1 1 d . . .
O3 O 0.6626(6) 0.0394(5) 0.2635(4) 0.0233(8) Uani 1 1 d . . .
O4 O 1.0140(6) 0.0800(5) 0.2863(4) 0.0219(8) Uani 1 1 d . . .
O5 O 0.5063(6) 0.2700(5) 0.4893(3) 0.0156(7) Uani 1 1 d . . .
O6 O 0.3979(6) 0.4855(5) 0.3362(3) 0.0176(7) Uani 1 1 d . . .
O7 O 0.1891(6) -0.1001(5) 0.0671(3) 0.0184(7) Uani 1 1 d . . .
O8 O 0.1325(6) 0.2372(5) 0.0896(3) 0.0230(8) Uani 1 1 d . . .
O9 O 0.2861(7) -0.1331(6) 0.3188(4) 0.0215(8) Uani 1 1 d . . .
Tb1 Tb 0.36549(3) 0.15624(3) 0.256321(19) 0.01101(10) 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'
Tb Tb -0.1723 4.1537 '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 119.1(4) 2_766 . ?
C3 C1 C4 118.8(4) 2_766 . ?
C2 C1 C4 122.1(4) . . ?
C3 C2 C1 119.1(4) . . ?
C3 C2 C5 118.3(4) . . ?
C1 C2 C5 122.6(4) . . ?
C1 C3 C2 121.9(5) 2_766 . ?
O1 C4 O2 123.6(5) . . ?
O1 C4 C1 118.2(4) . . ?
O2 C4 C1 118.2(4) . . ?
O1 C4 K1 63.7(3) . 2_665 ?
O2 C4 K1 62.8(3) . 2_665 ?
C1 C4 K1 163.2(3) . 2_665 ?
O4 C5 O3 124.6(5) . . ?
O4 C5 C2 117.7(4) . . ?
O3 C5 C2 117.6(4) . . ?
O6 C6 O5 126.8(4) 2_666 . ?
O6 C6 C6 116.9(5) 2_666 2_666 ?
O5 C6 C6 116.3(5) . 2_666 ?
O8 C7 O7 126.1(5) 2 . ?
O8 C7 C7 117.4(5) 2 2 ?
O7 C7 C7 116.5(5) . 2 ?
O7 K1 O8 127.02(12) 1_565 . ?
O7 K1 O6 122.37(11) 1_565 . ?
O8 K1 O6 58.35(10) . . ?
O7 K1 O9 57.72(10) 1_565 1_565 ?
O8 K1 O9 106.43(11) . 1_565 ?
O6 K1 O9 66.02(10) . 1_565 ?
O7 K1 O2 78.59(11) 1_565 2_665 ?
O8 K1 O2 109.05(11) . 2_665 ?
O6 K1 O2 158.95(11) . 2_665 ?
O9 K1 O2 134.81(11) 1_565 2_665 ?
O7 K1 O1 89.59(12) 1_565 2_665 ?
O8 K1 O1 70.08(11) . 2_665 ?
O6 K1 O1 128.38(11) . 2_665 ?
O9 K1 O1 137.43(14) 1_565 2_665 ?
O2 K1 O1 42.13(10) 2_665 2_665 ?
O7 K1 O2 173.77(11) 1_565 . ?
O8 K1 O2 58.03(10) . . ?
O6 K1 O2 55.74(10) . . ?
O9 K1 O2 118.68(10) 1_565 . ?
O2 K1 O2 103.65(9) 2_665 . ?
O1 K1 O2 95.94(12) 2_665 . ?
O7 K1 O3 64.32(10) 1_565 1_565 ?
O8 K1 O3 150.64(11) . 1_565 ?
O6 K1 O3 92.39(11) . 1_565 ?
O9 K1 O3 53.36(10) 1_565 1_565 ?
O2 K1 O3 99.58(11) 2_665 1_565 ?
O1 K1 O3 139.23(12) 2_665 1_565 ?
O2 K1 O3 109.48(10) . 1_565 ?
O7 K1 C4 80.37(11) 1_565 2_665 ?
O8 K1 C4 90.56(11) . 2_665 ?
O6 K1 C4 148.19(12) . 2_665 ?
O9 K1 C4 137.03(12) 1_565 2_665 ?
O2 K1 C4 21.69(10) 2_665 2_665 ?
O1 K1 C4 21.01(11) 2_665 2_665 ?
O2 K1 C4 103.90(11) . 2_665 ?
O3 K1 C4 118.78(12) 1_565 2_665 ?
O7 K1 K1 130.51(10) 1_565 2_665 ?
O8 K1 K1 80.31(9) . 2_665 ?
O6 K1 K1 107.02(9) . 2_665 ?
O9 K1 K1 163.20(11) 1_565 2_665 ?
O2 K1 K1 52.24(8) 2_665 2_665 ?
O1 K1 K1 59.18(10) 2_665 2_665 ?
O2 K1 K1 51.41(7) . 2_665 ?
O3 K1 K1 113.90(10) 1_565 2_665 ?
C4 K1 K1 56.49(9) 2_665 2_665 ?
O7 K1 Tb1 33.48(7) 1_565 1_565 ?
O8 K1 Tb1 138.13(9) . 1_565 ?
O6 K1 Tb1 98.77(7) . 1_565 ?
O9 K1 Tb1 34.97(7) 1_565 1_565 ?
O2 K1 Tb1 101.04(8) 2_665 1_565 ?
O1 K1 Tb1 122.72(10) 2_665 1_565 ?
O2 K1 Tb1 140.60(8) . 1_565 ?
O3 K1 Tb1 35.58(7) 1_565 1_565 ?
C4 K1 Tb1 110.25(9) 2_665 1_565 ?
K1 K1 Tb1 141.51(7) 2_665 1_565 ?
O7 K1 K1 68.19(8) 1_565 2_565 ?
O8 K1 K1 61.18(8) . 2_565 ?
O6 K1 K1 101.73(9) . 2_565 ?
O9 K1 K1 89.89(9) 1_565 2_565 ?
O2 K1 K1 83.57(8) 2_665 2_565 ?
O1 K1 K1 50.18(9) 2_665 2_565 ?
O2 K1 K1 117.67(8) . 2_565 ?
O3 K1 K1 130.56(8) 1_565 2_565 ?
C4 K1 K1 63.86(9) 2_665 2_565 ?
K1 K1 K1 106.72(6) 2_665 2_565 ?
Tb1 K1 K1 95.12(4) 1_565 2_565 ?
C4 O1 K1 95.3(3) . 2_665 ?
C4 O2 Tb1 126.8(3) . . ?
C4 O2 K1 95.5(3) . 2_665 ?
Tb1 O2 K1 137.61(14) . 2_665 ?
C4 O2 K1 94.5(3) . . ?
Tb1 O2 K1 100.04(13) . . ?
K1 O2 K1 76.35(9) 2_665 . ?
C5 O3 Tb1 127.1(3) . . ?
C5 O3 K1 137.5(3) . 1_545 ?
Tb1 O3 K1 95.14(11) . 1_545 ?
C5 O4 Tb1 148.3(3) . 1_655 ?
C6 O5 Tb1 120.2(3) . . ?
C6 O6 Tb1 119.6(3) 2_666 . ?
C6 O6 K1 134.8(3) 2_666 . ?
Tb1 O6 K1 103.02(11) . . ?
C7 O7 Tb1 115.9(3) . . ?
C7 O7 K1 134.7(3) . 1_545 ?
Tb1 O7 K1 107.05(12) . 1_545 ?
C7 O8 Tb1 114.3(3) 2 . ?
C7 O8 K1 136.7(3) 2 . ?
Tb1 O8 K1 105.84(13) . . ?
Tb1 O9 K1 98.85(12) . 1_545 ?
O7 Tb1 O2 95.60(12) . . ?
O7 Tb1 O4 84.90(12) . 1_455 ?
O2 Tb1 O4 144.61(13) . 1_455 ?
O7 Tb1 O9 71.46(13) . . ?
O2 Tb1 O9 142.04(14) . . ?
O4 Tb1 O9 71.48(13) 1_455 . ?
O7 Tb1 O3 82.19(12) . . ?
O2 Tb1 O3 72.71(13) . . ?
O4 Tb1 O3 141.74(13) 1_455 . ?
O9 Tb1 O3 70.28(13) . . ?
O7 Tb1 O8 68.46(12) . . ?
O2 Tb1 O8 74.89(13) . . ?
O4 Tb1 O8 72.45(13) 1_455 . ?
O9 Tb1 O8 127.46(13) . . ?
O3 Tb1 O8 133.30(13) . . ?
O7 Tb1 O5 149.70(12) . . ?
O2 Tb1 O5 108.81(12) . . ?
O4 Tb1 O5 85.25(12) 1_455 . ?
O9 Tb1 O5 78.24(13) . . ?
O3 Tb1 O5 88.07(12) . . ?
O8 Tb1 O5 134.39(12) . . ?
O7 Tb1 O6 140.13(12) . . ?
O2 Tb1 O6 72.03(13) . . ?
O4 Tb1 O6 85.01(12) 1_455 . ?
O9 Tb1 O6 139.46(12) . . ?
O3 Tb1 O6 126.30(12) . . ?
O8 Tb1 O6 71.71(12) . . ?
O5 Tb1 O6 67.04(11) . . ?
O7 Tb1 K1 39.46(9) . 1_545 ?
O2 Tb1 K1 101.48(10) . 1_545 ?
O4 Tb1 K1 101.05(9) 1_455 1_545 ?
O9 Tb1 K1 46.17(10) . 1_545 ?
O3 Tb1 K1 49.29(9) . 1_545 ?
O8 Tb1 K1 107.63(9) . 1_545 ?
O5 Tb1 K1 115.54(8) . 1_545 ?
O6 Tb1 K1 173.48(9) . 1_545 ?
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 1.384(7) 2_766 ?
C1 C2 1.409(7) . ?
C1 C4 1.527(6) . ?
C2 C3 1.385(7) . ?
C2 C5 1.510(7) . ?
C3 C1 1.384(7) 2_766 ?
C4 O1 1.232(6) . ?
C4 O2 1.270(6) . ?
C4 K1 3.421(5) 2_665 ?
C5 O4 1.239(6) . ?
C5 O3 1.267(6) . ?
C6 O6 1.244(6) 2_666 ?
C6 O5 1.257(6) . ?
C6 C6 1.550(9) 2_666 ?
C7 O8 1.244(6) 2 ?
C7 O7 1.253(6) . ?
C7 C7 1.544(10) 2 ?
K1 O7 2.718(4) 1_565 ?
K1 O8 2.865(4) . ?
K1 O6 2.932(4) . ?
K1 O9 2.985(4) 1_565 ?
K1 O2 3.057(4) 2_665 ?
K1 O1 3.079(4) 2_665 ?
K1 O2 3.092(4) . ?
K1 O3 3.112(4) 1_565 ?
K1 C4 3.421(5) 2_665 ?
K1 K1 3.801(3) 2_665 ?
K1 Tb1 4.0886(14) 1_565 ?
K1 K1 4.501(3) 2_565 ?
O1 K1 3.079(4) 2_665 ?
O2 Tb1 2.366(3) . ?
O2 K1 3.057(4) 2_665 ?
O3 Tb1 2.388(4) . ?
O3 K1 3.112(4) 1_545 ?
O4 Tb1 2.366(3) 1_655 ?
O5 Tb1 2.406(3) . ?
O6 C6 1.244(6) 2_666 ?
O6 Tb1 2.429(3) . ?
O7 Tb1 2.359(3) . ?
O7 K1 2.718(4) 1_545 ?
O8 C7 1.244(6) 2 ?
O8 Tb1 2.397(4) . ?
O9 Tb1 2.372(4) . ?
O9 K1 2.985(4) 1_545 ?
Tb1 O4 2.366(3) 1_455 ?
Tb1 K1 4.0886(14) 1_545 ?
