Effect of Ligand Substitution around the Dy(III) on the SMM Properties of Dual-Luminescent Zn-Dy and Zn-Dy-Zn Complexes with Large Anisotropy Energy Barriers: A Combined Theoretical and Experimental Magnetostructural Study.
Costes, Jean Pierre; Titos-Padilla, Silvia; Oyarzabal, Itziar; Gupta, Tulika; Duhayon, Carine; Rajaraman, Gopalan; Colacio, Enrique; Inorganic chemistry 55 (2016) 4428–4440; doi:10.1021/acs.inorgchem.6b00228

data_4347492
_publ_section_title
;
 Effect of Ligand Substitution around the Dy(III) on the SMM Properties of
 Dual-Luminescent Zn-Dy and Zn-Dy-Zn Complexes with Large Anisotropy
 Energy Barriers: A Combined Theoretical and Experimental
 Magnetostructural Study.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4428
_journal_page_last               4440
_journal_paper_doi               10.1021/acs.inorgchem.6b00228
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C36 H55 Br2 Dy N6 O8 Zn2, Cl O4'
_chemical_formula_sum            'C36 H55 Br2 Cl Dy N6 O12 Zn2'
_chemical_formula_weight         1252.39
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                90
_cell_angle_beta                 93.7377(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.39264(12)
_cell_length_b                   29.4811(5)
_cell_length_c                   20.2037(3)
_cell_measurement_reflns_used    21056
_cell_measurement_temperature    100
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     4988.25(13)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12689
_diffrn_reflns_theta_full        25.267
_diffrn_reflns_theta_max         29.380
_diffrn_reflns_theta_min         2.920
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.150
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       planar
_exptl_crystal_F_000             2480.000
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_platon_squeeze_details
;
;
_refine_diff_density_max         1.71
_refine_diff_density_min         -5.30
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0853
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         9550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.0025528
_refine_ls_shift/su_mean         0.0000377
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 23.8 14.1 21.8 11.1 4.33 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0737
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0616
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              39
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                10272
_reflns_number_total             12693
_reflns_threshold_expression     I>2.0\s(I)
_oxford_refine_ls_r_factor_ref   0.0606
_oxford_reflns_number_all        12664
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_cod_data_source_file            ic6b00228_si_003.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        4988.24(12)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C36 H55 Br2 Cl1 Dy1 N6 O12 Zn2'
_cod_database_code               4347492
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE N(4,X'S) N(40,X'S) 
RIDE C(28,X'S) C(280,X'S) 
RIDE N(4,U'S) N(40,U'S) 
RIDE C(28,U'S) C(280,U'S) 
RIDE C   (   1,X'S) H   (  11,X'S) H   (  13,X'S) H   (  12,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) H   (  92,X'S) 
RIDE C   (  11,X'S) H   ( 112,X'S) H   ( 111,X'S) 
RIDE C   (  13,X'S) H   ( 133,X'S) H   ( 132,X'S) H   ( 131,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) H   ( 153,X'S) H   ( 152,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) H   ( 163,X'S) H   ( 162,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) H   ( 172,X'S) H   ( 173,X'S) 
RIDE C   (  18,X'S) H   ( 182,X'S) H   ( 181,X'S) H   ( 183,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) H   ( 252,X'S) H   ( 253,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) H   ( 262,X'S) 
RIDE C   (  30,X'S) H   ( 302,X'S) H   ( 301,X'S) H   ( 303,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) H   ( 323,X'S) H   ( 322,X'S) 
RIDE C   (  33,X'S) H   ( 333,X'S) H   ( 331,X'S) H   ( 332,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) H   ( 342,X'S) H   ( 343,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) H   ( 352,X'S) H   ( 353,X'S) 
RIDE C   (  36,X'S) H   ( 363,X'S) H   ( 362,X'S) H   ( 361,X'S) 
RIDE C   ( 330,X'S) H   (3303,X'S) H   (3302,X'S) H   (3301,X'S) 
RIDE C   ( 260,X'S) H   (2601,X'S) H   (2602,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
DELU 0.001 N(4) AND N(40) 
SIMU 0.001 N(4) AND N(40) 
U(IJ) 0,.0001 = N(4) TO N(40) 
DELU 0.001 C(28) AND C(280) 
SIMU 0.001 C(28) AND C(280) 
U(IJ) 0,.0001 = C(28) AND C(280) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;