Linear trinuclear cobalt(ii) single molecule magnet.
Zhang, Yuan-Zhu; Brown, Andrew J.; Meng, Yin-Shan; Sun, Hao-Ling; Gao, Song; Dalton transactions (Cambridge, England : 2003) 44 (2015) 2865–2870; doi:10.1039/c4dt03545c

data_7033397
_publ_section_title
;
 Linear trinuclear cobalt(ii) single molecule magnet.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2865
_journal_page_last               2870
_journal_paper_doi               10.1039/c4dt03545c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C100 H92 B2 Co3 N8 O8'
_chemical_formula_weight         1732.23
_chemical_name_common            Co3-BPh4
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-12-09 deposited with the CCDC.
2014-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                72.292(2)
_cell_angle_beta                 67.952(2)
_cell_angle_gamma                69.590(2)
_cell_formula_units_Z            1
_cell_length_a                   11.5855(5)
_cell_length_b                   14.4488(6)
_cell_length_c                   15.1235(8)
_cell_measurement_reflns_used    20303
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.395
_cell_volume                     2154.99(18)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  CrystalMaker
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.76
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       CCD
_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  0.1345
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29358
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.9751
_exptl_absorpt_correction_T_min  0.8575
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             903
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.834
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         7538
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      0.870
_refine_ls_R_factor_all          0.1626
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0379P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                3147
_reflns_number_total             7538
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03545c2.cif
_cod_data_source_block           1-co3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033397.cif.
;
_cod_original_cell_volume        2154.99(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7033397
_diffrn_reflns_av_unetl/netl     0.1896