#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:59:09 +0100 (jue 07 de nov de 2019) $
#$Revision: 223908 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/03/7700335.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_7700335
loop_
_publ_author_name
'Bartolomé, E'
'Arauzo, A.'
'Luzón, J'
'Melnic, S.'
'Shova, S.'
'Prodius, D.'
'Nlebedim, I. C.'
'Bartolomé, F'
'Bartolomé, J'
_publ_section_title
;
 High relaxation barrier in neodymium furoate-based field-induced SMMs.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15386
_journal_page_last               15396
_journal_paper_doi               10.1039/c9dt02047k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C15 H13 La0.94 Nd0.06 O11'
_chemical_formula_sum            'C15 H13 La0.94 Nd0.06 O11'
_chemical_formula_weight         508.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-05-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-05-06 deposited with the CCDC.    2019-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.7144(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3803(5)
_cell_length_b                   16.8316(9)
_cell_length_c                   9.4569(5)
_cell_measurement_reflns_used    4056
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      4.563
_cell_measurement_theta_min      50.045
_cell_volume                     1650.43(15)
_computing_cell_refinement       'SAINT (Bruker, 1996)'
_computing_data_collection       'SAINT (Bruker, 1996)'
_computing_data_reduction        'SAINT (Bruker, 1996)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD Bruker'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0147
_diffrn_reflns_av_unetI/netI     0.0069
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            26563
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.307
_exptl_absorpt_coefficient_mu    2.687
_exptl_absorpt_correction_T_max  0.740
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            'dull light violet'
_exptl_crystal_density_diffrn    2.047
_exptl_crystal_description       prism
_exptl_crystal_F_000             993
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         2879
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0141
_refine_ls_R_factor_gt           0.0140
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0231P)²+1.3556P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0378
_refine_ls_wR_factor_ref         0.0380
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2846
_reflns_number_total             2879
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt02047k2.cif
_cod_data_source_block           land2
_cod_depositor_comments
'Adding full bibliography for 7700334--7700335.cif.'
_cod_database_code               7700335
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.775
_shelx_estimated_absorpt_t_min   0.689
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Nd1) = Uanis(La1)
3. Others
 Fixed Sof: Nd1(0.065) La1(0.935)
4.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C15(H15)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
Nd1 Nd 0.4831(16) 0.1265(9) 0.9673(18) 0.01777(9) Uani 0.065 1 d . P
La1 La 0.47763(11) 0.13298(6) 0.96071(12) 0.01777(9) Uani 0.935 1 d . P
O1 O 0.71594(13) 0.09193(8) 0.95297(14) 0.0265(3) Uani 1 1 d . .
O2 O 0.64372(13) 0.15505(9) 0.76059(14) 0.0285(3) Uani 1 1 d . .
O3 O 0.88149(17) 0.12737(11) 0.63652(18) 0.0438(4) Uani 1 1 d . .
O4 O 0.51037(13) 0.01329(8) 1.13578(13) 0.0249(3) Uani 1 1 d . .
O5 O 0.58306(16) 0.12438(8) 1.23498(16) 0.0315(3) Uani 1 1 d . .
O6 O 0.60904(14) -0.07688(8) 1.34320(15) 0.0282(3) Uani 1 1 d . .
O7 O 0.34348(14) 0.22483(8) 0.81786(15) 0.0309(3) Uani 1 1 d . .
O8 O 0.33802(14) 0.30381(9) 0.62979(16) 0.0343(3) Uani 1 1 d . .
O9 O 0.08866(15) 0.33788(10) 0.65605(17) 0.0383(4) Uani 1 1 d . .
C1 C 0.73090(18) 0.11743(11) 0.8286(2) 0.0229(4) Uani 1 1 d . .
C2 C 0.85379(19) 0.09964(13) 0.7654(2) 0.0294(4) Uani 1 1 d . .
C3 C 0.9485(2) 0.05227(15) 0.8164(2) 0.0359(5) Uani 1 1 d . .
H3 H 0.951847 0.025683 0.902709 0.043 Uiso 1 1 calc R .
C4 C 1.0429(2) 0.05067(19) 0.7127(3) 0.0511(7) Uani 1 1 d . .
H4 H 1.120593 0.023059 0.718373 0.061 Uiso 1 1 calc R .
C5 C 0.9996(2) 0.09574(19) 0.6068(3) 0.0480(6) Uani 1 1 d . .
H5 H 1.042501 0.104853 0.524166 0.058 Uiso 1 1 calc R .
C6 C 0.56819(18) 0.05094(11) 1.23685(19) 0.0213(4) Uani 1 1 d . .
C7 C 0.61831(18) 0.00407(11) 1.35746(19) 0.0213(4) Uani 1 1 d . .
C8 C 0.6707(2) 0.02215(13) 1.4859(2) 0.0327(5) Uani 1 1 d . .
H8 H 0.687354 0.072798 1.521546 0.039 Uiso 1 1 calc R .
C9 C 0.6958(2) -0.05102(13) 1.5567(2) 0.0353(5) Uani 1 1 d . .
H9 H 0.731931 -0.057578 1.647855 0.042 Uiso 1 1 calc R .
C10 C 0.6578(2) -0.10825(13) 1.4675(2) 0.0318(5) Uani 1 1 d . .
H10 H 0.663559 -0.162307 1.487169 0.038 Uiso 1 1 calc R .
C11 C 0.28795(18) 0.27069(11) 0.73185(19) 0.0219(4) Uani 1 1 d . .
C12 C 0.14965(19) 0.28651(11) 0.7502(2) 0.0245(4) Uani 1 1 d . .
C13 C 0.0639(2) 0.25813(15) 0.8396(3) 0.0418(5) Uani 1 1 d . .
H13 H 0.080710 0.222784 0.913797 0.050 Uiso 1 1 calc R .
C14 C -0.0573(2) 0.29251(17) 0.7990(3) 0.0508(7) Uani 1 1 d . .
H14 H -0.135102 0.283660 0.841179 0.061 Uiso 1 1 calc R .
C15 C -0.0383(2) 0.33968(17) 0.6893(3) 0.0465(6) Uani 1 1 d . .
H15 H -0.102076 0.369623 0.641947 0.056 Uiso 1 1 calc R .
O1W O 0.25921(13) 0.06219(8) 0.96779(16) 0.0309(3) Uani 1 1 d . .
H1WA H 0.269594 0.018375 1.012448 0.046 Uiso 1 1 d R .
H1WB H 0.191024 0.087695 0.990578 0.046 Uiso 1 1 d R .
O2W O 0.59508(15) 0.26592(9) 0.99421(16) 0.0341(3) Uani 1 1 d . .
H2WA H 0.597267 0.298433 1.064851 0.051 Uiso 1 1 d R .
H2WB H 0.596397 0.296133 0.920331 0.051 Uiso 1 1 d 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'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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 Nd1 O2 50.4(3) . .
O1 Nd1 O4 73.8(4) . 3_657
O1 Nd1 O5 73.6(4) . .
O1 Nd1 O7 129.9(7) . .
O1 Nd1 O8 139.3(7) . 4_566
O1 Nd1 O1W 141.4(6) . .
O1 Nd1 O2W 77.8(5) . .
O2 Nd1 O5 117.7(6) . .
O4 Nd1 O1 77.0(4) . .
O4 Nd1 O2 123.3(6) . .
O4 Nd1 O2 81.8(5) 3_657 .
O4 Nd1 O4 62.2(3) . 3_657
O4 Nd1 O5 109.4(5) 3_657 .
O4 Nd1 O5 50.3(3) . .
O4 Nd1 O7 152.3(8) . .
O4 Nd1 O7 114.0(6) 3_657 .
O4 Nd1 O8 91.1(6) . 4_566
O4 Nd1 O1W 69.6(4) 3_657 .
O4 Nd1 O1W 75.6(5) . .
O4 Nd1 O2W 125.8(7) . .
O4 Nd1 O2W 147.4(8) 3_657 .
O7 Nd1 O2 80.7(4) . .
O7 Nd1 O5 134.9(7) . .
O7 Nd1 O2W 73.4(4) . .
O8 Nd1 O2 141.4(6) 4_566 .
O8 Nd1 O4 134.2(7) 4_566 3_657
O8 Nd1 O5 69.1(4) 4_566 .
O8 Nd1 O7 72.3(4) 4_566 .
O8 Nd1 O1W 67.9(4) 4_566 .
O8 Nd1 O2W 78.3(5) 4_566 .
O1W Nd1 O2 132.4(7) . .
O1W Nd1 O5 107.6(6) . .
O1W Nd1 O7 77.6(4) . .
O1W Nd1 O2W 140.7(6) . .
O2W Nd1 O2 67.8(4) . .
O2W Nd1 O5 76.8(5) . .
O1 La1 O2 50.01(5) . .
O1 La1 O4 73.46(5) . .
O1 La1 O4 71.18(5) . 3_657
O1 La1 O5 71.03(5) . .
O1 La1 C1 25.11(5) . .
O1 La1 C6 69.29(5) . .
O2 La1 O5 115.79(6) . .
O2 La1 C1 24.96(5) . .
O2 La1 C6 119.28(6) . .
O4 La1 O2 119.38(6) . .
O4 La1 O2 80.80(6) 3_657 .
O4 La1 O4 59.51(5) . 3_657
O4 La1 O5 48.28(4) . .
O4 La1 O5 104.64(5) 3_657 .
O4 La1 C1 73.42(6) 3_657 .
O4 La1 C1 96.14(6) . .
O4 La1 C6 24.33(5) . .
O4 La1 C6 81.73(5) 3_657 .
O5 La1 C1 94.05(6) . .
O5 La1 C6 24.00(5) . .
O7 La1 O1 132.65(7) . .
O7 La1 O2 83.65(6) . .
O7 La1 O4 115.80(6) . 3_657
O7 La1 O4 152.76(7) . .
O7 La1 O5 137.71(7) . .
O7 La1 O8 75.35(6) . 4_566
O7 La1 C1 108.38(6) . .
O7 La1 C6 154.19(7) . .
O7 La1 O1W 80.04(6) . .
O7 La1 O2W 76.77(6) . .
O8 La1 O1 137.23(7) 4_566 .
O8 La1 O2 146.21(6) 4_566 .
O8 La1 O4 89.11(6) 4_566 .
O8 La1 O4 132.19(7) 4_566 3_657
O8 La1 O5 68.38(6) 4_566 .
O8 La1 C1 150.87(7) 4_566 .
O8 La1 C6 78.84(6) 4_566 .
O8 La1 O1W 68.53(6) 4_566 .
O8 La1 O2W 80.37(6) 4_566 .
C1 La1 C6 94.40(6) . .
O1W La1 O1 136.74(6) . .
O1W La1 O2 133.68(7) . .
O1W La1 O4 68.33(5) . 3_657
O1W La1 O4 73.42(5) . .
O1W La1 O5 105.17(6) . .
O1W La1 C1 140.34(7) . .
O1W La1 C6 90.25(6) . .
O2W La1 O1 77.61(6) . .
O2W La1 O2 69.10(6) . .
O2W La1 O4 123.17(6) . .
O2W La1 O4 146.16(7) . 3_657
O2W La1 O5 76.42(6) . .
O2W La1 C1 72.77(6) . .
O2W La1 C6 99.40(6) . .
O2W La1 O1W 144.98(7) . .
Nd1 O1 La1 2.5(4) . .
C1 O1 Nd1 97.6(4) . .
C1 O1 La1 95.49(11) . .
La1 O2 Nd1 2.9(3) . .
C1 O2 Nd1 89.7(3) . .
C1 O2 La1 92.34(12) . .
C2 O3 C5 106.30(19) . .
Nd1 O4 Nd1 117.8(3) . 3_657
Nd1 O4 La1 120.0(4) . 3_657
Nd1 O4 La1 2.4(3) 3_657 3_657
Nd1 O4 La1 1.1(4) . .
Nd1 O4 La1 118.2(4) 3_657 .
La1 O4 La1 120.49(5) . 3_657
C6 O4 Nd1 136.6(3) . 3_657
C6 O4 Nd1 97.7(4) . .
C6 O4 La1 97.71(11) . .
C6 O4 La1 134.25(12) . 3_657
Nd1 O5 La1 2.3(3) . .
C6 O5 Nd1 89.1(3) . .
C6 O5 La1 91.23(12) . .
C10 O6 C7 106.15(15) . .
La1 O7 Nd1 0.7(4) . .
C11 O7 Nd1 171.4(4) . .
C11 O7 La1 171.35(14) . .
La1 O8 Nd1 3.0(3) 4_565 4_565
C11 O8 Nd1 166.2(4) . 4_565
C11 O8 La1 168.06(14) . 4_565
C15 O9 C12 106.49(18) . .
O1 C1 La1 59.41(10) . .
O1 C1 C2 117.16(18) . .
O2 C1 La1 62.70(10) . .
O2 C1 O1 121.91(18) . .
O2 C1 C2 120.92(18) . .
C2 C1 La1 173.25(14) . .
O3 C2 C1 121.67(19) . .
C3 C2 O3 110.34(19) . .
C3 C2 C1 127.9(2) . .
C2 C3 C4 106.4(2) . .
C5 C4 C3 107.0(2) . .
C4 C5 O3 110.0(2) . .
O4 C6 La1 57.96(9) . .
O4 C6 C7 117.05(16) . .
O5 C6 La1 64.77(11) . .
O5 C6 O4 122.51(17) . .
O5 C6 C7 120.44(17) . .
C7 C6 La1 172.78(13) . .
O6 C7 C6 116.00(15) . .
C8 C7 O6 109.74(16) . .
C8 C7 C6 134.23(18) . .
C7 C8 C9 106.72(18) . .
C10 C9 C8 106.67(18) . .
C9 C10 O6 110.71(18) . .
O7 C11 O8 125.86(19) . .
O7 C11 C12 117.24(17) . .
O8 C11 C12 116.89(17) . .
O9 C12 C11 117.22(17) . .
C13 C12 O9 109.45(19) . .
C13 C12 C11 133.3(2) . .
C12 C13 C14 106.8(2) . .
C15 C14 C13 107.0(2) . .
C14 C15 O9 110.2(2) . .
Nd1 O1W La1 3.1(3) . .
La1 O2W Nd1 2.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O1 2.496(16) .
Nd1 O2 2.672(18) .
Nd1 O4 2.550(17) 3_657
Nd1 O4 2.492(14) .
Nd1 O5 2.690(16) .
Nd1 O7 2.577(13) .
Nd1 O8 2.495(17) 4_566
Nd1 O1W 2.565(18) .
Nd1 O2W 2.625(17) .
La1 O1 2.5728(17) .
La1 O2 2.6459(19) .
La1 O4 2.6195(15) .
La1 O4 2.6308(17) 3_657
La1 O5 2.7709(19) .
La1 O7 2.4445(15) .
La1 O8 2.4511(19) 4_566
La1 C1 2.975(2) .
La1 C6 3.062(2) .
La1 O1W 2.5649(19) .
La1 O2W 2.5607(18) .
O1 C1 1.268(2) .
O2 C1 1.256(2) .
O3 C2 1.349(3) .
O3 C5 1.378(3) .
O4 C6 1.273(2) .
O5 C6 1.246(2) .
O6 C7 1.372(2) .
O6 C10 1.364(2) .
O7 C11 1.243(2) .
O8 C11 1.249(2) .
O9 C12 1.374(2) .
O9 C15 1.370(3) .
C1 C2 1.465(3) .
C2 C3 1.338(3) .
C3 C4 1.419(3) .
C4 C5 1.318(4) .
C6 C7 1.462(3) .
C7 C8 1.342(3) .
C8 C9 1.420(3) .
C9 C10 1.328(3) .
C11 C12 1.478(3) .
C12 C13 1.344(3) .
C13 C14 1.421(4) .
C14 C15 1.328(4) .
