Hydrothermal syntheses, crystal structures and physicochemical properties of 2-D and 3-D inorganic coordination cobalt(II)-sulfite polymers.
Chilas, George I.; Lalioti, Nicolia; Vaimakis, Tiverios; Kubicki, Maciej; Kabanos, Themistoklis; Dalton transactions (Cambridge, England : 2003) 39 (2010) 8296–8305; doi:10.1039/b920710d

data_7024730
_publ_section_title
;
 Hydrothermal syntheses, crystal structures and physicochemical properties
 of 2-D and 3-D inorganic coordination cobalt(II)-sulfite polymers.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8296
_journal_page_last               8305
_journal_paper_doi               10.1039/b920710d
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'Co3 H18 N6 O18 S6, 2(H2 O), 4(H4 N)'
_chemical_formula_sum            'Co3 H38 N10 O20 S6'
_chemical_formula_weight         867.55
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   9.9242(5)
_cell_length_b                   9.9242(5)
_cell_length_c                   30.2127(18)
_cell_measurement_reflns_used    8379
_cell_measurement_temperature    295(1)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      3
_cell_volume                     2577.0(2)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_molecular_graphics    'Siemens (1989), Farrugia (1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'KUMA KM4CCD four-circle diffractometer'
_diffrn_measurement_method       '\w 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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0102
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            8406
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    1.873
_exptl_absorpt_correction_T_max  0.687
_exptl_absorpt_correction_T_min  0.381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1335
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.840
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.345
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1012
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.242
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0547
_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^)+(0.1821P)^2^+3.4752P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2255
_refine_ls_wR_factor_ref         0.2307
_reflns_number_gt                982
_reflns_number_total             1012
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b920710d.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7024730