A dinuclear cobalt(II) complex of calix[8]arenes exibiting strong magnetic anisotropy.
Petit, Sarah; Pilet, Guillaume; Luneau, Dominique; Chibotaru, Liviu F.; Ungur, Liviu; Dalton transactions (Cambridge, England : 2003)  (2007) 4582–4588; doi:10.1039/b708926k

data_7006094
_publ_section_title
;
 A dinuclear cobalt(II) complex of calix[8]arenes exibiting strong
 magnetic anisotropy.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4582
_journal_page_last               4588
_journal_paper_doi               10.1039/b708926k
_journal_year                    2007
_chemical_formula_moiety         'C188 H250 Co2 N2 O16'
_chemical_formula_sum            'C188 H250 Co2 N2 O16'
_chemical_formula_weight         2911.92
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-12-20
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 102.57(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.89(1)
_cell_length_b                   20.90(2)
_cell_length_c                   30.87(4)
_cell_measurement_reflns_used    7626
_cell_measurement_temperature    293
_cell_measurement_theta_max      19
_cell_measurement_theta_min      1
_cell_volume                     9377(17)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.838
_diffrn_measured_fraction_theta_max 0.812
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            9461
_diffrn_reflns_theta_full        19.759
_diffrn_reflns_theta_max         21.955
_diffrn_reflns_theta_min         1.186
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.031
_exptl_crystal_description       cubic
_exptl_crystal_F_000             3148
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.04
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     934
_refine_ls_number_reflns         6293
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.1642
_refine_ls_R_factor_gt           0.1174
_refine_ls_shift/su_max          0.010821
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
1.50 1.38 1.25 0.369 0.267
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1548
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1127
_reflns_limit_h_max              13
_reflns_limit_h_min              -15
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_gt                6293
_reflns_number_total             9280
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.1245(4)
_oxford_structure_analysis_title 'import in P 21/n'
_cod_data_source_file            b708926k.txt
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        9376(16)
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               7006094