A three-dimensional hybrid framework based on novel [Co~4~Mo~4~] bimetallic oxide clusters with 3,5-bis(3-pyridyl)-1,2,4-triazole ligands
Zhai, Quan-Guo; Li, Shu-Ni; Hu, Man-Cheng; Jiang, Yu-Cheng; Acta Crystallographica Section C 65 (2009) m128–m130; doi:10.1107/S0108270109003813

data_2016996
_publ_section_title
;
 A three-dimensional hybrid framework based on novel [Co~4~Mo~4~]
 bimetallic oxide clusters with 3,5-bis(3-pyridyl)-1,2,4-triazole
 ligands
;
_journal_coeditor_code           BM3071
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m128
_journal_page_last               m130
_journal_paper_doi               10.1107/S0108270109003813
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co2 Mo2 O8 (C12 N5 H9)], H2 O'
_chemical_formula_moiety         'C12 H10 Co2 Mo2 N5 O8, H2 O'
_chemical_formula_sum            'C12 H11 Co2 Mo2 N5 O9'
_chemical_formula_weight         679.00
_chemical_name_systematic
;
poly[[(\m-3,5-di-3-pyridyl-1,2,4-triazole)tri-\m~3~-oxido-tetra-\m~2~-oxido-
oxidodicobalt(II)dimolybdenum(VI)] monohydrate]
;
_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                85.341(11)
_cell_angle_beta                 84.805(11)
_cell_angle_gamma                75.127(9)
_cell_formula_units_Z            2
_cell_length_a                   6.9999(3)
_cell_length_b                   9.3318(4)
_cell_length_c                   14.2802(12)
_cell_measurement_reflns_used    2154
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0177
_cell_volume                     896.22(10)
_computing_cell_refinement       'SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1994)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 200)'
_computing_publication_material
'SHELXTL (Sheldrick, 200) and publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'profile fitting'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6929
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    3.248
_exptl_absorpt_correction_T_max  0.7811
_exptl_absorpt_correction_T_min  0.6966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_diff_density_max         1.350
_refine_diff_density_min         -1.052
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_refine_ls_number_reflns         4027
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0456P)^2^+3.1203P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                3434
_reflns_number_total             4027
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bm3071.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (20 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (20 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        896.22(9)
_cod_database_code               2016996
_cod_database_fobs_code          2016996