#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:20:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180073 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/19/7051909.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_7051909
loop_
_publ_author_name
'Hines, C. Corey'
'Cordes, David B.'
'Griffin, Scott T.'
'Watts, Savannah I.'
'Cocalia, Violina A.'
'Rogers, Robin D.'
_publ_section_title
;
 Flexible coordination environments of lanthanide complexes grown from
 chloride-based ionic liquids
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              872
_journal_paper_doi               10.1039/b800045j
_journal_volume                  32
_journal_year                    2008
_chemical_formula_sum            'C12 H30 Cl5 Gd N4 O4'
_chemical_formula_weight         628.90
_chemical_name_common            (Gd(OH2)4)2([C2mim]Cl)
_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                76.743(1)
_cell_angle_beta                 87.775(1)
_cell_angle_gamma                61.121(1)
_cell_formula_units_Z            2
_cell_length_a                   8.5556(5)
_cell_length_b                   8.7213(5)
_cell_length_c                   18.6748(11)
_cell_measurement_reflns_used    5866
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.71
_cell_volume                     1183.40(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8283
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    3.389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.214
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0280
_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)+(0.0347P)²+2.4636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0701
_reflns_number_gt                4822
_reflns_number_total             5318
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b800045j.txt
_cod_data_source_block           GdSolvate
_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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7051909
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
Gd1 Gd 0.18347(2) 0.08623(2) 0.249497(9) 0.01835(6) Uani 1 1 d . . .
Cl1 Cl 0.16945(14) 0.15844(13) 0.10154(5) 0.0334(2) Uani 1 1 d . . .
Cl2 Cl 0.16010(15) 0.09124(16) 0.39100(5) 0.0398(2) Uani 1 1 d . . .
Cl3 Cl 0.36149(14) -0.27479(13) 0.27868(7) 0.0406(2) Uani 1 1 d . . .
Cl4 Cl -0.10741(12) 0.66826(11) 0.28224(5) 0.02513(18) Uani 1 1 d . . .
Cl5 Cl 0.58148(12) 0.30084(12) 0.18271(6) 0.0300(2) Uani 1 1 d . . .
O1 O 0.4935(4) 0.0000(4) 0.25453(19) 0.0337(7) Uani 1 1 d . . .
H1O1 H 0.562(7) -0.084(8) 0.261(3) 0.034(15) Uiso 1 1 d . . .
H2O1 H 0.528(7) 0.068(7) 0.235(3) 0.035(13) Uiso 1 1 d . . .
O2 O 0.2183(4) 0.3506(4) 0.23708(19) 0.0329(7) Uani 1 1 d . . .
H1O2 H 0.316(8) 0.372(8) 0.220(3) 0.065(18) Uiso 1 1 d . . .
H2O2 H 0.157(7) 0.432(7) 0.246(3) 0.036(14) Uiso 1 1 d . . .
O3 O -0.1098(4) 0.3526(4) 0.23328(17) 0.0282(6) Uani 1 1 d . . .
H1O3 H -0.125(6) 0.433(6) 0.242(2) 0.021(11) Uiso 1 1 d . . .
H2O3 H -0.208(8) 0.351(8) 0.231(3) 0.058(17) Uiso 1 1 d . . .
O4 O -0.0388(4) 0.0001(4) 0.24501(17) 0.0305(6) Uani 1 1 d . . .
H1O4 H -0.017(9) -0.113(9) 0.257(4) 0.071(19) Uiso 1 1 d . . .
H2O4 H -0.137(8) 0.063(8) 0.236(3) 0.045(16) Uiso 1 1 d . . .
N1A N 0.5772(6) -0.3071(7) 0.5431(3) 0.0662(15) Uani 1 1 d . . .
N1 N 0.0262(4) 0.2208(4) -0.08855(16) 0.0251(6) Uani 1 1 d . . .
N3A N 0.8051(5) -0.5474(5) 0.52707(19) 0.0340(8) Uani 1 1 d . . .
N3 N 0.2774(4) 0.2223(4) -0.09105(17) 0.0265(7) Uani 1 1 d . . .
C2A C 0.7209(7) -0.4567(7) 0.5766(3) 0.0537(14) Uani 1 1 d . . .
H2AA H 0.7574 -0.4930 0.6278 0.064 Uiso 1 1 calc R . .
C2 C 0.1010(5) 0.3232(5) -0.09015(19) 0.0243(7) Uani 1 1 d . . .
H2A H 0.0393 0.4478 -0.0906 0.029 Uiso 1 1 calc R . .
C4A C 0.7071(8) -0.4532(7) 0.4602(2) 0.0454(12) Uani 1 1 d . . .
H4AA H 0.7374 -0.4861 0.4145 0.054 Uiso 1 1 calc R . .
C4 C 0.3159(6) 0.0490(5) -0.0901(2) 0.0303(8) Uani 1 1 d . . .
H4A H 0.4313 -0.0505 -0.0905 0.036 Uiso 1 1 calc R . .
C5A C 0.5629(8) -0.3084(7) 0.4708(3) 0.0537(14) Uani 1 1 d . . .
H5AA H 0.4674 -0.2218 0.4349 0.064 Uiso 1 1 calc R . .
C5 C 0.1588(6) 0.0475(5) -0.0886(2) 0.0307(8) Uani 1 1 d . . .
H5A H 0.1424 -0.0531 -0.0878 0.037 Uiso 1 1 calc R . .
C6A C 0.4504(9) -0.1495(10) 0.5796(4) 0.076(2) Uani 1 1 d . . .
H6AA H 0.5163 -0.1405 0.6194 0.091 Uiso 1 1 calc R . .
H6AB H 0.3921 -0.0324 0.5426 0.091 Uiso 1 1 calc R . .
C6 C -0.1659(6) 0.2792(6) -0.0879(3) 0.0384(10) Uani 1 1 d . . .
H6A H -0.1839 0.1732 -0.0706 0.046 Uiso 1 1 calc R . .
H6B H -0.2256 0.3425 -0.1383 0.046 Uiso 1 1 calc R . .
C7A C 0.3272(11) -0.2021(11) 0.6074(4) 0.086(2) Uani 1 1 d . . .
H7AA H 0.2469 -0.1192 0.6364 0.129 Uiso 1 1 calc R . .
H7AB H 0.3902 -0.3247 0.6389 0.129 Uiso 1 1 calc R . .
H7AC H 0.2570 -0.1997 0.5665 0.129 Uiso 1 1 calc R . .
C7 C -0.2474(8) 0.4076(9) -0.0354(4) 0.0649(16) Uani 1 1 d . . .
H7A H -0.3742 0.4418 -0.0321 0.097 Uiso 1 1 calc R . .
H7B H -0.2365 0.5161 -0.0548 0.097 Uiso 1 1 calc R . .
H7C H -0.1833 0.3463 0.0137 0.097 Uiso 1 1 calc R . .
C8A C 0.9697(7) -0.7204(7) 0.5430(3) 0.0506(12) Uani 1 1 d . . .
H8AA H 1.0385 -0.7301 0.5861 0.076 Uiso 1 1 calc R . .
H8AB H 1.0412 -0.7291 0.5003 0.076 Uiso 1 1 calc R . .
H8AC H 0.9402 -0.8183 0.5532 0.076 Uiso 1 1 calc R . .
C8 C 0.4096(6) 0.2840(6) -0.0925(3) 0.0403(10) Uani 1 1 d . . .
H8A H 0.3651 0.3844 -0.0684 0.060 Uiso 1 1 calc R . .
H8B H 0.4293 0.3242 -0.1438 0.060 Uiso 1 1 calc R . .
H8C H 0.5227 0.1845 -0.0663 0.060 Uiso 1 1 calc R . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O4 Gd1 O1 147.87(11) . . ?
O4 Gd1 O2 141.53(10) . . ?
O1 Gd1 O2 70.28(11) . . ?
O4 Gd1 O3 71.06(10) . . ?
O1 Gd1 O3 140.84(11) . . ?
O2 Gd1 O3 70.58(10) . . ?
O4 Gd1 Cl2 94.50(8) . . ?
O1 Gd1 Cl2 93.36(9) . . ?
O2 Gd1 Cl2 84.29(9) . . ?
O3 Gd1 Cl2 83.97(8) . . ?
O4 Gd1 Cl3 74.62(8) . . ?
O1 Gd1 Cl3 73.86(8) . . ?
O2 Gd1 Cl3 143.84(8) . . ?
O3 Gd1 Cl3 145.22(7) . . ?
Cl2 Gd1 Cl3 93.36(4) . . ?
O4 Gd1 Cl1 88.92(8) . . ?
O1 Gd1 Cl1 89.96(9) . . ?
O2 Gd1 Cl1 85.69(8) . . ?
O3 Gd1 Cl1 85.97(8) . . ?
Cl2 Gd1 Cl1 167.69(3) . . ?
Cl3 Gd1 Cl1 98.95(4) . . ?
C2A N1A C5A 108.6(4) . . ?
C2A N1A C6A 125.5(5) . . ?
C5A N1A C6A 125.8(5) . . ?
C2 N1 C5 108.9(3) . . ?
C2 N1 C6 126.2(3) . . ?
C5 N1 C6 124.9(3) . . ?
C2A N3A C4A 107.9(4) . . ?
C2A N3A C8A 124.8(4) . . ?
C4A N3A C8A 127.3(4) . . ?
C2 N3 C4 108.7(3) . . ?
C2 N3 C8 126.0(3) . . ?
C4 N3 C8 125.3(3) . . ?
N3A C2A N1A 108.5(4) . . ?
N1 C2 N3 108.6(3) . . ?
C5A C4A N3A 107.8(4) . . ?
C5 C4 N3 107.1(3) . . ?
C4A C5A N1A 107.0(4) . . ?
C4 C5 N1 106.8(3) . . ?
C7A C6A N1A 102.0(6) . . ?
N1 C6 C7 108.6(4) . . ?
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
Gd1 O4 2.368(3) . ?
Gd1 O1 2.381(3) . ?
Gd1 O2 2.424(3) . ?
Gd1 O3 2.427(3) . ?
Gd1 Cl2 2.6512(10) . ?
Gd1 Cl3 2.6787(10) . ?
Gd1 Cl1 2.6834(9) . ?
N1A C2A 1.320(6) . ?
N1A C5A 1.364(7) . ?
N1A C6A 1.568(9) . ?
N1 C2 1.322(5) . ?
N1 C5 1.384(5) . ?
N1 C6 1.467(5) . ?
N3A C2A 1.317(6) . ?
N3A C4A 1.372(6) . ?
N3A C8A 1.457(6) . ?
N3 C2 1.332(5) . ?
N3 C4 1.379(5) . ?
N3 C8 1.465(5) . ?
C4A C5A 1.321(7) . ?
C4 C5 1.350(6) . ?
C6A C7A 1.381(9) . ?
C6 C7 1.547(8) . ?
