#------------------------------------------------------------------------------
#$Date: 2019-11-24 16:45:43 +0200 (Sun, 24 Nov 2019) $
#$Revision: 238630 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/78/7237814.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_7237814
loop_
_publ_author_name
'Li, Jin-Hua'
'Liu, Ai-Ju'
'Ma, Yu-Juan'
'Han, Song-De'
'Hu, Ji-Xiang'
'Wang, Guo-Ming'
_publ_section_title
;
 A large magnetocaloric effect in two hybrid Gd-complexes: the synergy of
 inorganic and organic ligands towards excellent cryo-magnetic coolants
;
_journal_issue                   21
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              6352
_journal_paper_doi               10.1039/C9TC01475F
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C2 H2 Gd O6'
_chemical_formula_weight         279.29
_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_Hall           '-C 2 2'
_space_group_name_H-M_alt        'C m m m'
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-12-13 deposited with the CCDC.	2019-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8877(5)
_cell_length_b                   15.1186(12)
_cell_length_c                   4.7885(4)
_cell_measurement_reflns_used    703
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.6910
_cell_measurement_theta_min      4.0380
_cell_volume                     571.03(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            676
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.971
_diffrn_reflns_theta_max         24.971
_diffrn_reflns_theta_min         2.694
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    11.571
_exptl_absorpt_correction_T_max  0.176
_exptl_absorpt_correction_T_min  0.114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.16b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.249
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.311
_refine_diff_density_min         -1.608
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         319
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0261
_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)+(0.0477P)²+4.4358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0678
_reflns_Friedel_coverage         0.000
_reflns_number_gt                314
_reflns_number_total             319
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9tc01475f2.cif
_cod_data_source_block           1
_cod_database_code               7237814
_shelx_shelxl_version_number     2016/6
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Gd1 Gd 0.500000 0.20719(3) 0.500000 0.0085(3) Uani 1 4 d S T P
O1 O 0.3312(7) 0.0738(4) 0.500000 0.0241(14) Uani 1 2 d S T P
O2 O 0.4432(15) 0.1811(8) 0.000000 0.018(3) Uani 0.5 2 d S T P
O3 O 0.250000 0.250000 0.2357(12) 0.0202(13) Uani 1 2 d S T P
C1 C 0.4031(15) 0.000000 0.500000 0.019(3) Uani 1 4 d S T P
C2 C 0.305(2) 0.2251(10) 0.000000 0.008(3) Uani 0.5 2 d S T P
O4 O 0.500000 0.3674(6) 0.500000 0.041(3) Uani 1 4 d S TU P
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'
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
O1 Gd1 O1 66.9(3) 11_655 .
O1 Gd1 O4 146.56(13) 11_655 .
O1 Gd1 O4 146.56(13) . .
O1 Gd1 O3 77.01(11) 11_655 7_556
O1 Gd1 O3 132.00(11) . 7_556
O4 Gd1 O3 74.56(2) . 7_556
O1 Gd1 O3 77.01(11) 11_655 11_655
O1 Gd1 O3 132.00(11) . 11_655
O4 Gd1 O3 74.56(2) . 11_655
O3 Gd1 O3 62.7(2) 7_556 11_655
O1 Gd1 O3 132.01(11) 11_655 13_556
O1 Gd1 O3 77.01(11) . 13_556
O4 Gd1 O3 74.56(2) . 13_556
O3 Gd1 O3 108.4(2) 7_556 13_556
O3 Gd1 O3 149.12(5) 11_655 13_556
O1 Gd1 O3 132.01(11) 11_655 .
O1 Gd1 O3 77.01(11) . .
O4 Gd1 O3 74.56(2) . .
O3 Gd1 O3 149.12(5) 7_556 .
O3 Gd1 O3 108.4(2) 11_655 .
O3 Gd1 O3 62.7(2) 13_556 .
O1 Gd1 O2 88.1(3) 11_655 .
O1 Gd1 O2 76.5(3) . .
O4 Gd1 O2 99.2(3) . .
O3 Gd1 O2 134.0(3) 7_556 .
O3 Gd1 O2 71.6(3) 11_655 .
O3 Gd1 O2 113.6(3) 13_556 .
O3 Gd1 O2 52.4(3) . .
O1 Gd1 O2 76.5(3) 11_655 11_655
O1 Gd1 O2 88.1(3) . 11_655
O4 Gd1 O2 99.2(3) . 11_655
O3 Gd1 O2 113.6(3) 7_556 11_655
O3 Gd1 O2 52.4(3) 11_655 11_655
O3 Gd1 O2 134.0(3) 13_556 11_655
O3 Gd1 O2 71.6(3) . 11_655
O2 Gd1 O2 20.9(5) . 11_655
O1 Gd1 O2 76.5(3) 11_655 11_656
O1 Gd1 O2 88.1(3) . 11_656
O4 Gd1 O2 99.2(3) . 11_656
O3 Gd1 O2 52.4(3) 7_556 11_656
O3 Gd1 O2 113.6(3) 11_655 11_656
O3 Gd1 O2 71.6(3) 13_556 11_656
O3 Gd1 O2 134.0(3) . 11_656
O2 Gd1 O2 161.6(6) . 11_656
O2 Gd1 O2 152.0(6) 11_655 11_656
O1 Gd1 O2 88.1(3) 11_655 1_556
O1 Gd1 O2 76.5(3) . 1_556
O4 Gd1 O2 99.2(3) . 1_556
O3 Gd1 O2 71.6(3) 7_556 1_556
O3 Gd1 O2 134.0(3) 11_655 1_556
O3 Gd1 O2 52.4(3) 13_556 1_556
O3 Gd1 O2 113.6(3) . 1_556
O2 Gd1 O2 152.0(6) . 1_556
O2 Gd1 O2 161.6(6) 11_655 1_556
O2 Gd1 O2 20.9(5) 11_656 1_556
O1 Gd1 C2 77.4(3) 11_655 11_656
O1 Gd1 C2 112.1(3) . 11_656
O4 Gd1 C2 84.6(3) . 11_656
O3 Gd1 C2 26.1(3) 7_556 11_656
O3 Gd1 C2 88.5(3) 11_655 11_656
O3 Gd1 C2 88.6(3) 13_556 11_656
O3 Gd1 C2 148.0(3) . 11_656
O2 Gd1 C2 157.7(4) . 11_656
O2 Gd1 C2 136.9(4) 11_655 11_656
O2 Gd1 C2 26.5(4) 11_656 11_656
O2 Gd1 C2 45.6(4) 1_556 11_656
C1 O1 Gd1 119.6(6) . .
O2 O2 C2 148.7(9) 11_655 .
O2 O2 Gd1 79.5(3) 11_655 1_554
C2 O2 Gd1 94.1(3) . 1_554
O2 O2 Gd1 79.5(3) 11_655 .
C2 O2 Gd1 94.1(3) . .
Gd1 O2 Gd1 152.0(6) 1_554 .
C2 O3 C2 53.8(13) . 13
C2 O3 Gd1 96.2(7) . .
C2 O3 Gd1 145.1(7) 13 .
C2 O3 Gd1 145.1(7) . 13_556
C2 O3 Gd1 96.2(7) 13 13_556
Gd1 O3 Gd1 117.3(2) . 13_556
O1 C1 O1 126.1(11) . 3_556
O1 C1 C1 116.9(6) . 9_656
O1 C1 C1 116.9(6) 3_556 9_656
C2 C2 O3 63.1(7) 13 .
C2 C2 O3 63.1(7) 13 13
O3 C2 O3 126.2(13) . 13
C2 C2 O2 170(2) 13 .
O3 C2 O2 116.5(7) . .
O3 C2 O2 116.5(7) 13 .
C2 C2 Gd1 117.9(6) 13 .
O3 C2 Gd1 57.7(4) . .
O3 C2 Gd1 163.4(10) 13 .
O2 C2 Gd1 59.4(3) . .
C2 C2 Gd1 117.9(6) 13 1_554
O3 C2 Gd1 163.4(10) . 1_554
O3 C2 Gd1 57.7(4) 13 1_554
O2 C2 Gd1 59.4(3) . 1_554
Gd1 C2 Gd1 113.7(6) . 1_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O1 2.416(5) 11_655
Gd1 O1 2.416(5) .
Gd1 O4 2.422(9) .
Gd1 O3 2.431(3) 7_556
Gd1 O3 2.431(3) 11_655
Gd1 O3 2.431(3) 13_556
Gd1 O3 2.431(3) .
Gd1 O2 2.467(3) .
Gd1 O2 2.467(3) 11_655
Gd1 O2 2.467(3) 11_656
Gd1 O2 2.467(3) 1_556
Gd1 C2 2.860(9) 11_656
O1 C1 1.252(8) .
O2 O2 0.90(2) 11_655
O2 C2 1.28(2) .
O3 C2 1.266(9) .
O3 C2 1.266(9) 13
C1 C1 1.53(2) 9_656
C2 C2 1.15(3) 13
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 O1 C1 O1 180.0 . 3_556
Gd1 O1 C1 C1 0.0 . 9_656
Gd1 O3 C2 C2 -160.4(13) . 13
Gd1 O3 C2 C2 36(2) 13_556 13
C2 O3 C2 O3 -0.003(3) 13 13
Gd1 O3 C2 O3 -160.4(13) . 13
Gd1 O3 C2 O3 36(2) 13_556 13
C2 O3 C2 O2 169(3) 13 .
Gd1 O3 C2 O2 8.6(13) . .
Gd1 O3 C2 O2 -155.4(8) 13_556 .
C2 O3 C2 Gd1 160.4(13) 13 .
Gd1 O3 C2 Gd1 -164.0(10) 13_556 .
C2 O3 C2 Gd1 98(4) 13 1_554
Gd1 O3 C2 Gd1 -63(3) . 1_554
Gd1 O3 C2 Gd1 133(3) 13_556 1_554
O2 O2 C2 O3 -85.0(11) 11_655 .
Gd1 O2 C2 O3 -161.7(11) 1_554 .
Gd1 O2 C2 O3 -8.4(13) . .
O2 O2 C2 O3 85.0(11) 11_655 13
Gd1 O2 C2 O3 8.4(13) 1_554 13
Gd1 O2 C2 O3 161.7(11) . 13
O2 O2 C2 Gd1 -76.6(3) 11_655 .
Gd1 O2 C2 Gd1 -153.3(7) 1_554 .
O2 O2 C2 Gd1 76.6(3) 11_655 1_554
Gd1 O2 C2 Gd1 153.3(7) . 1_554
