Twisting Induces Ferromagnetism in Homometallic Clusters
Novitchi, Ghénadie; Vela, Sergi; Pilet, Guillaume; Train, Cyrille; Robert, Vincent; Dalton Trans.  (2017) –; doi:10.1039/C7DT02360J

data_7043824
_publ_section_title
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 Twisting Induces Ferromagnetism in Homometallic Clusters
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02360J
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C28 H35 Cl1 N2 O8'
_chemical_formula_sum            'C28 H35 Cl N2 O8'
_chemical_formula_weight         563.05
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_update_record
;
2017-07-19 deposited with the CCDC.
2017-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                73.668(13)
_cell_angle_beta                 87.745(10)
_cell_angle_gamma                88.353(11)
_cell_formula_units_Z            1
_cell_length_a                   5.6286(6)
_cell_length_b                   10.2605(16)
_cell_length_c                   12.8165(18)
_cell_measurement_reflns_used    3095
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     709.64(17)
_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    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5477
_diffrn_reflns_theta_full        25.204
_diffrn_reflns_theta_max         29.651
_diffrn_reflns_theta_min         3.314
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             298
_exptl_crystal_size_max          0.141
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.103
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.24
_refine_ls_abs_structure_details 'Flack (1983), 0 Friedel-pairs'
_refine_ls_abs_structure_Flack   -0.06(10)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0854
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         2981
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.0038836
_refine_ls_shift/su_mean         0.0003307
_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: 
 3.26 0.692 1.46 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0740
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0519
_reflns_limit_h_max              5
_reflns_limit_h_min              -7
_reflns_limit_k_max              14
_reflns_limit_k_min              -13
_reflns_limit_l_max              17
_reflns_limit_l_min              -17
_reflns_number_gt                3271
_reflns_number_total             3303
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0479
_oxford_refine_ls_scale          4.899(9)
_oxford_reflns_number_all        4246
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            c7dt02360j2.cif
_cod_data_source_block           H2LA
_cod_original_cell_volume        709.65(16)
_cod_original_sg_symbol_H-M      'P 1 '
_cod_original_formula_sum        'C28 H35 Cl1 N2 O8'
_cod_database_code               7043824
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
CONT ENANTIO 
RIDE O   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE N   (   6,X'S) H   (  61,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) H   (  72,X'S) 
RIDE O   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 173,X'S) H   ( 172,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) H   ( 182,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) H   ( 192,X'S) 
RIDE C   (  20,X'S) H   ( 202,X'S) H   ( 201,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE N   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) H   ( 262,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE O   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 362,X'S) H   ( 363,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) H   ( 372,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) H   ( 382,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) H   ( 392,X'S) 
END                                                                             
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_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
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