Conjunction of Chirality and Slow Magnetic Relaxation in the Supramolecular Network Constructed of Crossed Cyano-Bridged CoII-WV Molecular Chains
Szymon Chorazy; Koji Nakabayashi; Kenta Imoto; Jacek Mlynarski; Barbara Sieklucka; Shin-ichi Ohkoshi; Journal of the American Chemical Society 134 (2012) 16151–16154; doi:10.1021/ja307520k

data_4118714
_publ_section_title
;
 Conjunction of Chirality and Slow Magnetic Relaxation in the
 Supramolecular Network Constructed of Crossed Cyano-Bridged CoII-WV
 Molecular Chains
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16151
_journal_page_last               16154
_journal_paper_doi               10.1021/ja307520k
_journal_volume                  134
_journal_year                    2012
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C152 H154 Co6 N50 O31 W4'
_chemical_formula_weight         4266.23
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.3170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   33.6237(8)
_cell_length_b                   15.2570(4)
_cell_length_c                   21.0243(5)
_cell_measurement_reflns_used    59260
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.01
_cell_volume                     9404.0(4)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'Mercury 2.3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0994
_diffrn_reflns_av_sigmaI/netI    0.1146
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            72723
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.026
_exptl_absorpt_correction_T_max  0.8634
_exptl_absorpt_correction_T_min  0.5183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       platelet
_exptl_crystal_F_000             4244
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.898
_refine_diff_density_min         -3.113
_refine_diff_density_rms         0.173
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1132
_refine_ls_number_reflns         21338
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0336P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                16916
_reflns_number_total             21338
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja307520k_si_002_2.cif
_cod_data_source_block           c2
_cod_original_cell_volume        9404.1(4)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4118714