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_4513592
_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 N56 Ni9 O28 W6'
_chemical_formula_weight         4428.89
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2015-01-15T18:06:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 113.6360(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.9144(6)
_cell_length_b                   29.9433(9)
_cell_length_c                   18.6540(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71075
_cell_volume                     8655.2(5)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0865
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            83872
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.99
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.011
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.996
_exptl_absorpt_correction_T_max  0.577
_exptl_absorpt_correction_T_min  0.492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4262
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.867
_refine_diff_density_min         -2.616
_refine_diff_density_rms         0.181
_refine_ls_abs_structure_details
;
 Flack x determined using 11391 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.044(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1992
_refine_ls_number_reflns         39330
_refine_ls_number_restraints     118
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.088
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0488P)^2^+14.1353P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1226
_reflns_Friedel_coverage         0.947
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                30873
_reflns_number_total             39330
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b00321_si_005.cif
_cod_data_source_block           Ni9W6Smpm
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4513592
_shelx_estimated_absorpt_t_min   0.45
_shelx_estimated_absorpt_t_max   0.609