Sublimable chloroquinolinate lanthanoid single-ion magnets deposited on ferromagnetic electrodes.
Miralles, Sara G.; Bedoya-Pinto, Amilcar; Baldoví, José J; Cañon-Mancisidor, Walter; Prado, Yoann; Prima-Garcia, Helena; Gaita-Ariño, Alejandro; Mínguez Espallargas, Guillermo; Hueso, Luis E.; Coronado, Eugenio; Chemical science 9 (2018) 199–208; doi:10.1039/c7sc03463f

data_1547706
_publ_section_title
;
 Sublimable chloroquinolinate lanthanoid single-ion magnets deposited on
 ferromagnetic electrodes.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              199
_journal_page_last               208
_journal_paper_doi               10.1039/c7sc03463f
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety
'2(C36 H16 Cl8 Dy K0.5 N4 O4), C8 H20 N, 2(C2 H3 N)'
_chemical_formula_sum            'C84 H58 Cl16 Dy2 K N11 O8'
_chemical_formula_weight         2280.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_creation_date             2017-06-20
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-06-21 deposited with the CCDC.
2017-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                98.384(9)
_cell_angle_beta                 91.201(9)
_cell_angle_gamma                118.115(10)
_cell_formula_units_Z            2
_cell_length_a                   15.8989(16)
_cell_length_b                   16.0286(16)
_cell_length_c                   19.542(2)
_cell_measurement_reflns_used    1603
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.0089
_cell_measurement_theta_min      2.8774
_cell_volume                     4322.5(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.15
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1551
_diffrn_reflns_av_unetI/netI     0.3117
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34536
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.063
_diffrn_reflns_theta_max         25.063
_diffrn_reflns_theta_min         2.883
_exptl_absorpt_coefficient_mu    2.322
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2252
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.420
_refine_diff_density_min         -1.373
_refine_diff_density_rms         0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         15245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.2146
_refine_ls_R_factor_gt           0.0946
_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/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1898
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6521
_reflns_number_total             15245
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7sc03463f2.cif
_cod_data_source_block           sx311bb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1547705--1547707.cif.
;
_cod_original_cell_volume        4322.4(9)
_cod_database_code               1547706
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.893
_shelx_estimated_absorpt_t_min   0.801
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H) groups, All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C101(H10A,H10B), C103(H10F,H10G), C105(H10K,H10L), C107(H10P,H10Q)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C17(H17), C22(H22), C23(H23), C24(H24),
 C27(H27), C32(H32), C33(H33), C34(H34), C37(H37), C42(H42), C43(H43), C44(H44),
  C47(H47), C52(H52), C53(H53), C54(H54), C57(H57), C62(H62), C63(H63),
 C64(H64), C67(H67), C72(H72), C73(H73), C74(H74), C77(H77), C82(H82), C83(H83),
  C84(H84), C87(H87)
2.c Idealised Me refined as rotating group:
 C102(H10C,H10D,H10E), C104(H10H,H10I,H10J), C106(H10M,H10N,H10O), C108(H10R,
 H10S,H10T), C202(H20A,H20B,H20C), C302(H30A,H30B,H30C)
;
_olex2_submission_special_instructions 'No special instructions were received'