Five polyoxometalate-based inorganic‒organic hybrid compounds constructed by a multidentate N-donor ligand: syntheses, structures, electrochemistry, and photocatalysis properties
Zhang, Zhe; Yang, Jin; Liu, Ying-Ying; Ma, Jian-Fang; CrystEngComm 15 (2013) 3843–; doi:10.1039/c3ce40210j

data_7209789
_publ_section_title
;
 Five polyoxometalate-based inorganic--organic hybrid compounds
 constructed by a multidentate N-donor ligand: syntheses, structures,
 electrochemistry, and photocatalysis properties
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3843
_journal_paper_doi               10.1039/c3ce40210j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C24 H52 Co2 Mo8 N18 O40'
_chemical_formula_sum            'C24 H52 Co2 Mo8 N18 O40'
_chemical_formula_weight         2118.22
_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                102.178(11)
_cell_angle_beta                 100.545(12)
_cell_angle_gamma                119.663(14)
_cell_formula_units_Z            1
_cell_length_a                   12.1130(18)
_cell_length_b                   12.2260(15)
_cell_length_c                   12.2890(16)
_cell_measurement_reflns_used    1266
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1789
_cell_measurement_theta_min      3.3464
_cell_volume                     1454.7(5)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_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  0.0814
_diffrn_reflns_av_sigmaI/netI    0.1757
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9302
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    2.336
_exptl_absorpt_correction_T_max  0.7832
_exptl_absorpt_correction_T_min  0.5219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.080
_refine_diff_density_min         -1.398
_refine_diff_density_rms         0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5305
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1432
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0386P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1567
_reflns_number_gt                2985
_reflns_number_total             5305
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3ce40210j.txt
_cod_data_source_block           Compound-5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1454.7(3)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7209789