Radical‒Radical Recognition: Switchable Magnetic Properties and Re-entrant Behavior
Fatila, Elisabeth M.; Mayo, R. Alex; Rouzières, Mathieu; Jennings, Michael C.; Dechambenoit, Pierre; Soldatov, Dmitriy V.; Mathonière, Corine; Clérac, Rodolphe; Coulon, Claude; Preuss, Kathryn E.; Chemistry of Materials 27 (2015) 4023–; doi:10.1021/acs.chemmater.5b00967

data_4002202
_publ_section_title
;
 Radical--Radical Recognition: Switchable Magnetic Properties and
 Re-entrant Behavior
;
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4023
_journal_paper_doi               10.1021/acs.chemmater.5b00967
_journal_volume                  27
_journal_year                    2015
_chemical_formula_moiety         'C27 H11 F18 La N6 O6 S4'
_chemical_formula_sum            'C27 H11 F18 La N6 O6 S4'
_chemical_formula_weight         1124.57
_chemical_name_common            La(hfac)3(pyDTDA)2
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_primary     direct
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_cell_angle_alpha                90.00
_cell_angle_beta                 116.012(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.6251(39)
_cell_length_b                   12.1226(25)
_cell_length_c                   17.5034(54)
_cell_measurement_reflns_used    9829
_cell_measurement_temperature    340(2)
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_cell_measurement_theta_min      2.52
_cell_volume                     4123.7(17)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    ORTEP-32
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_computing_structure_solution    'AUTOSTRUCTURE (Bruker)'
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_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II Quasar'
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_diffrn_radiation_source         'Incoatec microfocus sealed tube'
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_diffrn_reflns_theta_max         25.51
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6616
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_R_factor_all          0.0499
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0692P)^2^+6.8012P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                3285
_reflns_number_total             3789
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm5b00967_si_004.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4002200--4002202.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4002202