Co~3~(PO~4~)~2~·4H~2~O
Lee, Young Hoon; Clegg, Jack K.; Lindoy, Leonard F.; Lu, G. Q. Max; Park, Yu-Chul; Kim, Yang; Acta Crystallographica Section E 64 (2008) i67–i68; doi:10.1107/S1600536808028377

data_2219730
_publ_section_title
;
 Co~3~(PO~4~)~2~&#x00B7;4H~2~O
;
_journal_coeditor_code           WM2193
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i67
_journal_page_last               i68
_journal_paper_doi               10.1107/S1600536808028377
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Co3 (P O4)3 , 4H2 O'
_chemical_formula_moiety         'Co3 (P O4)3 , 4H2 O'
_chemical_formula_structural     'Co3 (P O4)3 , 4H2 O'
_chemical_formula_sum            'Co3 H8 O12 P2'
_chemical_formula_weight         438.79
_chemical_name_systematic
;
Tricobalt(II) bis[orthophosphate(V)] tetrahydrate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.604(3)
_cell_length_b                   18.288(5)
_cell_length_c                   5.0070(13)
_cell_measurement_reflns_used    5943
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.280
_cell_measurement_theta_min      2.943
_cell_volume                     971.0(5)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT and XPREP (Siemens, 1995)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997),
WebLab ViewerPro (Molecular Simulations, 2000) and
POV-Ray (Cason, 2002)
;
_computing_publication_material  'enCIFer (Allen <i>et al.</i>, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Siemens SMART 1000 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0156
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            8780
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        1.4
_diffrn_standards_number         144
_exptl_absorpt_coefficient_mu    5.456
_exptl_absorpt_correction_T_max  0.125
_exptl_absorpt_correction_T_min  0.068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1999)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    3.002
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.551
_refine_diff_density_min         -1.375
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1228
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0590P)^2^+3.8213P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1021
_reflns_number_gt                1166
_reflns_number_total             1228
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2193.cif
_cod_data_source_block           I
_cod_database_code               2219730
_cod_database_fobs_code          2219730