Butterfly-like enantiomerically homochiral {Co(II)6Co(III)4} clusters exhibiting both slow magnetic relaxation and ferroelectric property.
Li, Qipeng; Qian, Jinjie; Tian, Chongbin; Lin, Ping; He, Zhangzhen; Wang, Ning; Shen, Jinni; Zhang, Huabin; Chu, Tao; Yuan, Daqiang; Yang, Yi; Xue, Liping; Du, Shaowu; Dalton transactions (Cambridge, England : 2003) 43 (2014) 3238–3243; doi:10.1039/c3dt53214c

data_7029060
_publ_section_title
;
 Butterfly-like enantiomerically homochiral {Co(II)6Co(III)4} clusters
 exhibiting both slow magnetic relaxation and ferroelectric property.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3238
_journal_page_last               3243
_journal_paper_doi               10.1039/c3dt53214c
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety
'C92.5 H109 Co10 N12 O22, 4(Cl O4), 3.5 (H2 O)'
_chemical_formula_sum            'C92.5 H116 Cl4 Co10 N12 O41.5'
_chemical_formula_weight         2791.07
_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                90.00
_cell_angle_beta                 107.966(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.130(8)
_cell_length_b                   25.739(12)
_cell_length_c                   15.205(7)
_cell_measurement_reflns_used    14304
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3507
_cell_measurement_theta_min      2.7344
_cell_volume                     5633(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_sigmaI/netI    0.1492
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35399
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    1.617
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7065
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red-brown
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2850
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.0800
_exptl_crystal_size_min          0.0600
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.016(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1551
_refine_ls_number_reflns         18670
_refine_ls_number_restraints     3137
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1404
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0180P)^2^+3.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1306
_reflns_number_gt                9205
_reflns_number_total             18670
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53214c.txt
_cod_data_source_block           R-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C92.50 H116 Cl4 Co10 N12 O41.50'
_cod_database_code               7029060