Chiral packing of chiral quintuple layers polycatenated to give a three-dimensional network in the coordination polymer [Co5(bpe)9(H2O)8(SO4)4](SO4)·14H2O [bpe = 1,2-bis(4-pyridyl)ethane]
Carlucci, Lucia; Ciani, Gianfranco; Proserpio, Davide M.; Rizzato, Silvia; Chemical Communications  (2000) 1319–; doi:10.1039/b002021o

data_7110926
_publ_section_title
;
 Chiral packing of chiral quintuple layers polycatenated to give a
 three-dimensional network in the coordination polymer
 [Co5(bpe)9(H2O)8(SO4)4](SO4)&#x00B7;14H2O [bpe =
 1,2-bis(4-pyridyl)ethane]
;
_journal_issue                   14
_journal_name_full               'Chemical Communications'
_journal_page_first              1319
_journal_paper_doi               10.1039/b002021o
_journal_year                    2000
_chemical_formula_sum            'C108 H152 Co5 N18 O42 S5'
_chemical_formula_weight         2829.43
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   13.690(2)
_cell_length_b                   13.690(2)
_cell_length_c                   63.880(9)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      2
_cell_volume                     10368(3)
_computing_molecular_graphics    SCHAKAL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      293(2)
_diffrn_detector_type            CCD_plate
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       SMART
_diffrn_measurement_method       omega-scan
_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  0.043
_diffrn_reflns_av_sigmaI/netI    0.029
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       71
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            61444
_diffrn_reflns_theta_full        23.32
_diffrn_reflns_theta_max         23.32
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        5.4
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'trigonal plate'
_exptl_crystal_F_000             4431
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.703
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.146
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.133
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         9999
_refine_ls_number_restraints     330
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_obs          0.0880
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1510P)^2^+35.9190P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2489
_refine_ls_wR_factor_obs         0.2458
_reflns_number_observed          9343
_reflns_number_total             9999
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b002021osup1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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 31 2 1 (152)'
_cod_database_code               7110926
_exptl_absorpt_correction_nazim  6.12
_diffrn_measurement_domega       0.30
_diffrn_measurement_rtime        30