Implementation of Chirality into High-Spin Ferromagnetic CoII9WV6and NiII9WV6Cyanido-Bridged Clusters
Chorazy, Szymon; Reczyński, Mateusz; Podgajny, Robert; Nogaś, Wojciech; Buda, Szymon; Rams, Michał; Nitek, Wojciech; Nowicka, Beata; Mlynarski, Jacek; Ohkoshi, Shin-ichi; Sieklucka, Barbara; Crystal Growth & Design 15 (2015) 3573–; doi:10.1021/acs.cgd.5b00321

data_4513323
_publ_section_title
;
 Implementation of Chirality into High-Spin Ferromagnetic CoII9WV6and
 NiII9WV6Cyanido-Bridged Clusters
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3573
_journal_paper_doi               10.1021/acs.cgd.5b00321
_journal_volume                  15
_journal_year                    2015
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C124 H75 Co9 N56 O28 W6'
_chemical_formula_weight         4430.87
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2014-11-28T11:52:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 112.9850(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.0220(3)
_cell_length_b                   30.1570(5)
_cell_length_c                   18.7570(3)
_cell_measurement_temperature    100(2)
_cell_volume                     8864.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.075
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            61708
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.18
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    4.765
_exptl_absorpt_correction_T_max  0.678
_exptl_absorpt_correction_T_min  0.564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.66
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4244
_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.617
_refine_diff_density_min         -2.297
_refine_diff_density_rms         0.333
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.039(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1992
_refine_ls_number_reflns         31067
_refine_ls_number_restraints     221
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.061
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0949P)^2^+26.9594P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1586
_reflns_number_gt                26885
_reflns_number_total             31067
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00321_si_002.cif
_cod_data_source_block           Co9W6Rmpm
_cod_depositor_comments
'Adding full bibliography for 4513323--4513325.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4513323