Hexaaquacobalt(II) tetrapotassium diethylenediaminetetraacetato(4‒)cobaltate(III) β-octamolybdate hexahydrate
Lee, Uk; Joo, Hea-Chung; Cho, Mi-Ae; Acta Crystallographica Section E 58 (2002) m599–m601; doi:10.1107/S1600536802017385

data_2201460
_publ_section_title
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 Hexaaquacobalt(II) tetrapotassium
 diethylenediaminetetraacetato(4--)cobaltate(III) \b-octamolybdate
 hexahydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m599
_journal_page_last               m601
_journal_paper_doi               10.1107/S1600536802017385
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac
'K4 [Co (H2 O)6] [Co (C10 H12 N2 O8)]2 [Mo8 O26], 6H2 O'
_chemical_formula_moiety
'4K 1+, H12 Co O6 2+, 2C10 H12 Co1 N2 O8 1+, Mo8 O26 4-, 6H2 O'
_chemical_formula_sum            'C20 H48 Co3 K4 Mo8 N4 O54'
_chemical_formula_weight         2309.34
_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                90.320(10)
_cell_angle_beta                 95.86(2)
_cell_angle_gamma                100.790(10)
_cell_formula_units_Z            1
_cell_length_a                   8.3607(8)
_cell_length_b                   10.685(2)
_cell_length_c                   16.9220(10)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      10.5
_cell_measurement_theta_min      9.6
_cell_volume                     1476.8(3)
_computing_cell_refinement       'STADI4 (STOE, 1996)'
_computing_data_collection       'STADI4 (STOE, 1996)'
_computing_data_reduction        'X-RED (STOE, 1996)'
_computing_molecular_graphics
'ORTEP III v1.07 (Farrugia, 1997) and DIAMOND (Brandenburg, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE STADI4'
_diffrn_measurement_method       '\w/2-\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6733
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        3.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.866
_exptl_absorpt_correction_T_max  0.425
_exptl_absorpt_correction_T_min  0.273
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'X-SHAPE (STOE, 1996)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.597
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'tetragonal prism'
_exptl_crystal_F_000             1121
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.908
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         6733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0288P)^2^+3.9688P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                5391
_reflns_number_total             6733
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cv6148.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               2201460
_cod_database_fobs_code          2201460