Synthesis and structure of a novel supramolecular Zn3Co8 assembly containing a linear Zn3 coreElectronic supplementary information (ESI) available: X-ray experimental and data. See http://www.rsc.org/suppdata/cc/b2/b209785k/
Zhang, Lilu; Jones, Richard A.; Lynch, Vincent M.; Chemical Communications  (2002) 2986–; doi:10.1039/b209785k

data_7114193
_publ_section_title
;
 Synthesis and structure of a novel supramolecular Zn3Co8 assembly
 containing a linear Zn3 coreElectronic supplementary information (ESI)
 available: X-ray experimental and data. See
 http://www.rsc.org/suppdata/cc/b2/b209785k/
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              2986
_journal_paper_doi               10.1039/b209785k
_journal_year                    2002
_chemical_formula_sum            'C83 H68 Cl2 Co8 N4 O32 Si4 Zn3'
_chemical_formula_weight         2484.22
_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
_cell_angle_alpha                75.866(2)
_cell_angle_beta                 85.668(2)
_cell_angle_gamma                80.523(5)
_cell_formula_units_Z            1
_cell_length_a                   8.5797(7)
_cell_length_b                   14.5872(10)
_cell_length_c                   21.596(2)
_cell_measurement_temperature    153(2)
_cell_volume                     2583.5(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       \w-scans
_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  0.1787
_diffrn_reflns_av_sigmaI/netI    0.2392
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19080
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    2.105
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1246
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         6742
_refine_ls_number_restraints     366
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.2103
_refine_ls_R_factor_gt           0.0964
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.1901
_reflns_number_gt                2902
_reflns_number_total             6742
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b209785k.txt
_cod_data_source_block           znoh
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Gaussian'
changed to 'gaussian' according to
/usr/data/users/saulius/automatic-downloads/retrospective/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-1
_cod_database_code               7114193