Organic‒inorganic hybrids based on four-electron reduced Keggin β-isomer phosphododecamolybdates and diazines
Vitoria, Pablo; Ugalde, María; Gutiérrez-Zorrilla, Juan M.; Román, Pascual; Luque, Antonio; San Felices, Leire; García-Tojal, Javier; New Journal of Chemistry 27 (2003) 399–; doi:10.1039/b207243b

data_7050435
_publ_section_title
;
 Organic--inorganic hybrids based on four-electron reduced Keggin
 \b-isomer phosphododecamolybdates and diazines
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              399
_journal_paper_doi               10.1039/b207243b
_journal_volume                  27
_journal_year                    2003
_chemical_compound_source        'see text'
_chemical_formula_sum            'C12 H39 Mo12 N6 O50 P'
_chemical_formula_weight         2249.71
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.92(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.149(3)
_cell_length_b                   12.0363(17)
_cell_length_c                   27.041(5)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     5310.8(17)
_computing_publication_material  'PLATON (Spek, 1990)'
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_radiation_source         x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1462
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17125
_diffrn_reflns_reduction_process
;
?
;
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.1
_exptl_absorpt_coefficient_mu    2.885
_exptl_absorpt_correction_T_max  0.5894
_exptl_absorpt_correction_T_min  0.2613
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.814
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4288
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.506
_refine_diff_density_min         -2.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         9023
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_gt           0.1056
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.1294P)^2^+288.4588P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2872
_reflns_number_gt                6392
_reflns_number_total             9023
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207243b.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5310.6(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7050435