#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:27:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180340 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/09/7200903.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_7200903
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         'C18 H18 Gd2 O17'
_chemical_formula_sum            'C18 H18 Gd2 O17'
_chemical_formula_weight         820.82
_chemical_melting_point          ?
_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                 110.82(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.556(4)
_cell_length_b                   5.9957(12)
_cell_length_c                   20.412(4)
_cell_measurement_reflns_used    2559
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.58
_cell_volume                     2237.1(9)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10565
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.967
_exptl_absorpt_correction_T_max  0.5000
_exptl_absorpt_correction_T_min  0.3927
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.437
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.804
_refine_diff_density_min         -1.969
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2559
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0193
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0317P)²+22.8529P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0478
_refine_ls_wR_factor_ref         0.0599
_reflns_number_gt                2418
_reflns_number_total             2559
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b900522f.txt
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        2237.0(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7200903
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
C1 C 0.7970(2) 0.4684(6) 0.17249(19) 0.0136(7) Uani 1 1 d . . .
C2 C 0.8420(2) 0.2796(7) 0.1902(2) 0.0153(7) Uani 1 1 d . . .
C3 C 0.8842(2) 0.2411(7) 0.2606(2) 0.0193(8) Uani 1 1 d . . .
H3 H 0.9135 0.1147 0.2730 0.023 Uiso 1 1 calc R . .
C4 C 0.8826(2) 0.3896(8) 0.3120(2) 0.0245(9) Uani 1 1 d . . .
H4 H 0.9102 0.3612 0.3587 0.029 Uiso 1 1 calc R . .
C5 C 0.8399(2) 0.5806(8) 0.2941(2) 0.0220(9) Uani 1 1 d . . .
H5 H 0.8400 0.6826 0.3284 0.026 Uiso 1 1 calc R . .
C6 C 0.7970(2) 0.6180(7) 0.2240(2) 0.0210(8) Uani 1 1 d . . .
H6 H 0.7679 0.7451 0.2118 0.025 Uiso 1 1 calc R . .
C7 C 0.7461(2) 0.5223(6) 0.09970(18) 0.0129(7) Uani 1 1 d . . .
C8 C 0.8472(2) 0.1209(6) 0.1356(2) 0.0141(7) Uani 1 1 d . . .
C9 C 0.49899(19) 0.6118(6) 0.01800(18) 0.0108(7) Uani 1 1 d . . .
Gd1 Gd 0.637328(9) 0.67065(3) -0.032106(8) 0.01000(7) Uani 1 1 d . . .
H1 H 0.636(5) 1.101(14) 0.037(4) 0.07(2) Uiso 1 1 d . . .
H2 H 0.699(3) 1.068(10) 0.040(3) 0.032(16) Uiso 1 1 d . . .
H7 H 0.535(3) 0.911(10) -0.146(3) 0.025(14) Uiso 1 1 d . . .
H8 H 0.546(4) 1.069(7) -0.096(4) 0.08(3) Uiso 1 1 d D . .
H9 H 0.038(3) 0.772(12) 0.269(4) 0.05(2) Uiso 1 1 d . . .
O1 O 0.68058(15) 0.4626(5) 0.07966(15) 0.0178(6) Uani 1 1 d . . .
O2 O 0.89310(16) -0.0373(5) 0.15292(15) 0.0222(6) Uani 1 1 d . . .
O3 O 0.80621(15) 0.1454(4) 0.07186(14) 0.0150(5) Uani 1 1 d . . .
O4 O 0.54435(15) 0.7551(5) 0.01714(16) 0.0191(6) Uani 1 1 d . . .
O5 O 0.45085(16) 0.6323(5) 0.04569(16) 0.0200(6) Uani 1 1 d . . .
O6 O 0.66404(18) 1.0031(5) 0.03649(17) 0.0219(6) Uani 1 1 d . . .
O7 O 0.76824(15) 0.6467(4) 0.06073(14) 0.0155(5) Uani 1 1 d . . .
O8 O 0.55844(19) 0.9445(5) -0.10854(17) 0.0253(7) Uani 1 1 d D . .
O9 O 0.0000 0.7000(9) 0.2500 0.0336(11) Uani 1 2 d S . .
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'
Gd Gd -0.1653 3.9035 '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
C6 C1 C2 119.9(4) . . ?
C6 C1 C7 115.7(3) . . ?
C2 C1 C7 124.4(3) . . ?
C3 C2 C1 119.0(4) . . ?
C3 C2 C8 119.3(4) . . ?
C1 C2 C8 121.7(3) . . ?
C4 C3 C2 120.5(4) . . ?
C3 C4 C5 120.4(4) . . ?
C4 C5 C6 119.3(4) . . ?
C1 C6 C5 120.8(4) . . ?
O1 C7 O7 120.0(3) . . ?
O1 C7 C1 120.3(3) . . ?
O7 C7 C1 119.4(3) . . ?
O2 C8 O3 119.9(3) . . ?
O2 C8 C2 119.8(3) . . ?
O3 C8 C2 120.2(3) . . ?
O2 C8 Gd1 59.6(2) . 7_655 ?
O3 C8 Gd1 60.33(19) . 7_655 ?
C2 C8 Gd1 177.5(3) . 7_655 ?
O4 C9 O5 126.1(3) . . ?
O4 C9 C9 117.2(4) . 5_665 ?
O5 C9 C9 116.6(4) . 5_665 ?
O6 Gd1 O7 74.55(10) . 7_665 ?
O6 Gd1 O8 76.51(12) . . ?
O7 Gd1 O8 84.38(11) 7_665 . ?
O6 Gd1 O4 67.78(11) . . ?
O7 Gd1 O4 139.84(9) 7_665 . ?
O8 Gd1 O4 73.98(11) . . ?
O6 Gd1 O5 133.17(10) . 5_665 ?
O7 Gd1 O5 152.25(9) 7_665 5_665 ?
O8 Gd1 O5 99.73(12) . 5_665 ?
O4 Gd1 O5 66.44(9) . 5_665 ?
O6 Gd1 O2 141.81(11) . 7_655 ?
O7 Gd1 O2 80.58(10) 7_665 7_655 ?
O8 Gd1 O2 72.58(11) . 7_655 ?
O4 Gd1 O2 122.33(10) . 7_655 ?
O5 Gd1 O2 74.67(10) 5_665 7_655 ?
O6 Gd1 O1 87.03(11) . . ?
O7 Gd1 O1 114.60(9) 7_665 . ?
O8 Gd1 O1 150.77(10) . . ?
O4 Gd1 O1 77.49(10) . . ?
O5 Gd1 O1 74.13(10) 5_665 . ?
O2 Gd1 O1 130.10(10) 7_655 . ?
O6 Gd1 O3 143.48(10) . 7_655 ?
O7 Gd1 O3 78.28(9) 7_665 7_655 ?
O8 Gd1 O3 124.63(10) . 7_655 ?
O4 Gd1 O3 141.74(9) . 7_655 ?
O5 Gd1 O3 76.89(9) 5_665 7_655 ?
O2 Gd1 O3 52.96(9) 7_655 7_655 ?
O1 Gd1 O3 82.52(9) . 7_655 ?
O6 Gd1 O7 70.35(10) . . ?
O7 Gd1 O7 63.64(11) 7_665 . ?
O8 Gd1 O7 138.62(11) . . ?
O4 Gd1 O7 113.59(9) . . ?
O5 Gd1 O7 120.93(10) 5_665 . ?
O2 Gd1 O7 122.68(9) 7_655 . ?
O1 Gd1 O7 51.09(9) . . ?
O3 Gd1 O7 75.93(9) 7_655 . ?
O6 Gd1 C8 153.17(11) . 7_655 ?
O7 Gd1 C8 78.73(10) 7_665 7_655 ?
O8 Gd1 C8 98.67(11) . 7_655 ?
O4 Gd1 C8 136.98(10) . 7_655 ?
O5 Gd1 C8 73.52(10) 5_665 7_655 ?
O2 Gd1 C8 26.42(10) 7_655 7_655 ?
O1 Gd1 C8 106.51(10) . 7_655 ?
O3 Gd1 C8 26.55(10) 7_655 7_655 ?
O7 Gd1 C8 99.86(10) . 7_655 ?
C7 O1 Gd1 97.6(2) . . ?
C8 O2 Gd1 93.9(2) . 7_655 ?
C8 O3 Gd1 93.1(2) . 7_655 ?
C9 O4 Gd1 120.5(2) . . ?
C9 O5 Gd1 118.9(2) . 5_665 ?
C7 O7 Gd1 152.2(2) . 7_665 ?
C7 O7 Gd1 91.3(2) . . ?
Gd1 O7 Gd1 116.36(11) 7_665 . ?
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 C6 1.383(6) . ?
C1 C2 1.400(5) . ?
C1 C7 1.501(5) . ?
C2 C3 1.399(5) . ?
C2 C8 1.496(5) . ?
C3 C4 1.384(6) . ?
C4 C5 1.387(7) . ?
C5 C6 1.395(6) . ?
C7 O1 1.251(5) . ?
C7 O7 1.273(4) . ?
C8 O2 1.266(5) . ?
C8 O3 1.271(5) . ?
C8 Gd1 2.839(4) 7_655 ?
C9 O4 1.239(5) . ?
C9 O5 1.265(4) . ?
C9 C9 1.536(7) 5_665 ?
Gd1 O6 2.385(3) . ?
Gd1 O7 2.391(3) 7_665 ?
Gd1 O8 2.408(3) . ?
Gd1 O4 2.423(3) . ?
Gd1 O5 2.451(3) 5_665 ?
Gd1 O2 2.456(3) 7_655 ?
Gd1 O1 2.471(3) . ?
Gd1 O3 2.471(3) 7_655 ?
Gd1 O7 2.592(3) . ?
Gd1 C8 2.839(4) 7_655 ?
O2 Gd1 2.456(3) 7_655 ?
O3 Gd1 2.471(3) 7_655 ?
O5 Gd1 2.451(3) 5_665 ?
O7 Gd1 2.391(3) 7_665 ?
