A Polyoxometalate-Cyanometalate Multilayered Coordination Network
Jean-Daniel Compain; Koji Nakabayashi; Shin-ichi Ohkoshi; Inorganic Chemistry 51 (2012) 4897–4899; doi:10.1021/ic300263f

data_4329116
_publ_contact_author_address
;
7-3-1 Hongo
Bunkyo-Ku
Tokyo 113-0033
Japan
;
_publ_contact_author_email       ohkoshi@chem.s.u-tokyo.ac.jp
_publ_contact_author_fax         +81-3-5841-1896
_publ_contact_author_name        'Shin-ichi Ohkoshi'
_publ_contact_author_phone       +81-3-5841-4331
_publ_section_title
;
 A Polyoxometalate-Cyanometalate Multilayered Coordination Network
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4897
_journal_page_last               4899
_journal_paper_doi               10.1021/ic300263f
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C6 H0 Fe La4 Mo12 N6 O72 P'
_chemical_formula_weight         3101.86
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           59
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2011-11-10 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.485(3)
_cell_length_b                   17.491(4)
_cell_length_c                   12.434(3)
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      2
_cell_volume                     3367.7(13)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Rigaku CrystalClear'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'VESTA (Momma & Izumi, 2006)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  Si
_diffrn_radiation_source         KEK
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.1942
_diffrn_reflns_av_sigmaI/netI    0.1260
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            103727
_diffrn_reflns_theta_full        40.52
_diffrn_reflns_theta_max         40.52
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    4.990
_exptl_absorpt_correction_T_max  0.9518
_exptl_absorpt_correction_T_min  0.7214
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            deep-red
_exptl_crystal_density_diffrn    3.059
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2854
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         '4.762  [  0.68 A from LA2 ]'
_refine_diff_density_min         '-5.765  [  0.62 A from LA2 ]'
_refine_diff_density_rms         0.442
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         12192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.895
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0549
_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^)+(0.0477P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1318
_reflns_number_gt                7061
_reflns_number_total             12192
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300263f_si_002.cif
_cod_data_source_block           pmmn
_cod_original_cell_volume        3367.7(12)
_cod_original_sg_symbol_H-M      'P m m n'
_cod_database_code               4329116