Intercalated brucite-type layered cobalt(II) hydroxysulfate
Yotnoi, Bunlawee; Luachan, Sanchai; Prior, Timothy J.; Rujiwatra, Apinpus; Acta Crystallographica Section E 65 (2009) i52–; doi:10.1107/S160053680902251X

data_2222393
_publ_section_title
;
 Intercalated brucite-type layered cobalt(II) hydroxysulfate
;
_journal_coeditor_code           LH2832
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i52
_journal_paper_doi               10.1107/S160053680902251X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co (H2 O)6]0.35 [Co2 (O H)3 (S O4)]'
_chemical_formula_moiety         '0.35(Co H12 O6) -, Co2 H3 O7 S +'
_chemical_formula_sum            'Co2.35 H7.2 O9.1 S'
_chemical_formula_weight         323.41
_chemical_name_systematic
;
poly[0.35-[hexaaquacobalt(II)] [tri-\m-hydroxido-\m-sulfato-dicobalt(II)]]
;
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_atom_sites_solution_hydrogens   difmap
_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            2
_cell_length_a                   6.3627(19)
_cell_length_b                   6.3627(19)
_cell_length_c                   12.180(4)
_cell_measurement_reflns_used    1764
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.25
_cell_measurement_theta_min      1.65
_cell_volume                     427.0(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2008)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2008)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 1999)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       \w
_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  0.0971
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1663
_diffrn_reflns_theta_full        29.27
_diffrn_reflns_theta_max         29.27
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    4.804
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2008)'
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    2.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             318.9
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.044
_refine_diff_density_min         -1.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         497
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0481
_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^)+(0.0839P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1318
_reflns_number_gt                325
_reflns_number_total             497
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2832.cif
_cod_data_source_block           I
_cod_original_formula_sum        'Co2.35 H7.20 O9.10 S'
_cod_database_code               2222393
_cod_database_fobs_code          2222393