[Co^II^~4~Mo^V^~12~O~28~(OH)~12~(H~2~O)~12~]·12H~2~O: facilitating single-crystal growth by deuteration
Ellern, Arkady; Kögerler, Paul; Acta Crystallographica Section C 68 (2012) i17–i19; doi:10.1107/S0108270112006014

data_2018419
_publ_section_title
;
 [Co^II^~4~Mo^V^~12~O~28~(OH)~12~(H~2~O)~12~]&#x00B7;12H~2~O: facilitating
 single-crystal growth by deuteration
;
_journal_coeditor_code           LG3073
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i17
_journal_page_last               i19
_journal_paper_doi               10.1107/S0108270112006014
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co4 Mo12 O28 (O H)12 (H2 O)12], 12H2 O'
_chemical_formula_moiety         'Co4 H36 Mo12 O54, 12(H2 O)'
_chemical_formula_sum            'Co4 H60 Mo12 O64'
_chemical_formula_weight         2471.48
_chemical_name_systematic
;
dodecaaquadi-\m~3~-hydroxido-deca-\m~2~-hydroxido-
octacosaoxidotetracobalt(II)dodecamolybdenum(V) dodecahydrate
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL97 (Sheldrick, 2008'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.403(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.061(3)
_cell_length_b                   18.151(5)
_cell_length_c                   12.129(3)
_cell_measurement_reflns_used    956
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.71
_cell_measurement_theta_min      3.57
_cell_volume                     2650.6(12)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2011)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23238
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    4.087
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.097
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.799
_refine_diff_density_min         -1.578
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         6337
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0436P)^2^+27.5420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1125
_reflns_number_gt                5163
_reflns_number_total             6337
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lg3073.cif
_cod_data_source_block           I
_cod_original_cell_volume        2650.4(12)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2018419
_cod_database_fobs_code          2018419