The rediscovery of Alfred Werner's second hexol
Jackson, W. Gregory; McKeon, Josephine A.; Zehnder, Margareta; Neuberger, Markus; Fallab, Silvio; Chemical Communications  (2004) 2322–2323; doi:10.1039/b408277j

data_7111393
_publ_section_title
;
 The rediscovery of Alfred Werner's second hexol
;
_journal_issue                   20
_journal_name_full               'Chemical Communications'
_journal_page_first              2322
_journal_page_last               2323
_journal_paper_doi               10.1039/b408277j
_journal_year                    2004
_chemical_compound_source
;
?
;
_chemical_formula_moiety
'H50 Co6 N14 O10 * 2 ZnCl4 * 2 ZnCl3H2O * 2 H2O'
_chemical_formula_sum            'Cl14 Co6 H58 N14 O14 Zn4'
_chemical_formula_weight         1590.00
_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
_audit_creation_date             04-22-03
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                114.307(7)
_cell_angle_beta                 105.416(6)
_cell_angle_gamma                94.686(8)
_cell_formula_units_Z            1
_cell_length_a                   10.4258(5)
_cell_length_b                   10.8203(11)
_cell_length_c                   12.1234(5)
_cell_measurement_reflns_used    6326
_cell_measurement_temperature    173
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     1172.79(17)
_computing_cell_refinement
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
COLLECT (Nonius BV, 1997)
;
_computing_data_reduction
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics
;
CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_solution
;
SIR92 (Altomare et al, 1994)
;
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Nonius Kappa CCD
;
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.09
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            47306
_diffrn_reflns_theta_full        28.998
_diffrn_reflns_theta_max         28.998
_diffrn_reflns_theta_min         3.105
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.925
_exptl_absorpt_correction_T_max  0.61
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' darkgreen '
_exptl_crystal_density_diffrn    2.251
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9863
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         4521
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.041771
_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:
2.26 -0.617 1.72
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0275
_refine_ls_wR_factor_gt          0.0263
_refine_ls_wR_factor_ref         0.0263
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              13
_reflns_limit_k_min              -14
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                4521
_reflns_number_total             6241
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b408277jsup1.cif
_cod_data_source_block           hexol
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' H58 Co6 N14 O14 Zn4 Cl14'
_cod_database_code               7111393