Polyoxometalate Supported Transition Metal Complexes: Synthesis, Crystal Structures, and Supramolecular Chemistry
Arumuganathan, T.; Rao, A. Srinivasa; Das, Samar K.; Crystal Growth & Design 10 (2010) 4272–; doi:10.1021/cg901507z

data_4502671
_publ_section_title
;
 Polyoxometalate Supported Transition Metal Complexes: Synthesis, Crystal
 Structures, and Supramolecular Chemistry
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4272
_journal_paper_doi               10.1021/cg901507z
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C20 H56 Co Mo7 N12 O36'
_chemical_formula_sum            'C20 H56 Co Mo7 N12 O36'
_chemical_formula_weight         1771.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.7880(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.8890(10)
_cell_length_b                   17.2244(8)
_cell_length_c                   13.7320(7)
_cell_measurement_reflns_used    8548
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.80
_cell_volume                     4895.2(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25092
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    2.180
_exptl_absorpt_correction_T_max  0.8449
_exptl_absorpt_correction_T_min  0.5421
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3476
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.950
_refine_diff_density_min         -2.508
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         4823
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0549P)^2^+71.1161P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                4471
_reflns_number_total             4823
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901507z_si_002.cif
_cod_data_source_block           skd225b
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4502671