Optical Activity and Dehydration-Driven Switching of Magnetic Properties in Enantiopure Cyanido-Bridged Co(II)3W(V)2 Trigonal Bipyramids.
Chorazy, Szymon; Podgajny, Robert; Nogaś, Wojciech; Buda, Szymon; Nitek, Wojciech; Mlynarski, Jacek; Rams, Michał; Kozieł, Marcin; Juszyńska Gałązka, Ewa; Vieru, Veacheslav; Chibotaru, Liviu F.; Sieklucka, Barbara; Inorganic chemistry 54 (2015) 5784–5794; doi:10.1021/acs.inorgchem.5b00470

data_4343084
_publ_section_title
;
 Optical Activity and Dehydration-Driven Switching of Magnetic Properties
 in Enantiopure Cyanido-Bridged Co(II)3W(V)2 Trigonal Bipyramids.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5784
_journal_page_last               5794
_journal_paper_doi               10.1021/acs.inorgchem.5b00470
_journal_volume                  54
_journal_year                    2015
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C58 H54 Co3 N22 O15 W2'
_chemical_formula_weight         1843.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 104.169(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   13.650(5)
_cell_length_b                   19.840(5)
_cell_length_c                   14.794(5)
_cell_measurement_reflns_used    13085
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5756
_cell_measurement_theta_min      3.0163
_cell_volume                     3885(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23172
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.02
_diffrn_standards_interval_count -
_diffrn_standards_interval_time  -
_diffrn_standards_number         -
_exptl_absorpt_coefficient_mu    3.648
_exptl_absorpt_correction_T_max  0.579
_exptl_absorpt_correction_T_min  0.290
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1810
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.733
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.004(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     931
_refine_ls_number_reflns         13483
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0321P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                10559
_reflns_number_total             13483
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00470_si_002.cif
_cod_data_source_block           Co3W2_Rmpm
_cod_depositor_comments          'Adding full bibliography for 4343084.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4343084