A New Class of Organic-Inorganic Hybrid Materials: Hydrothermal Synthesis and Structural Characterization of Bimetallic Organophosphonate Oxide Phases of the Mo/Cu/O/RPO32-Family
Robert C. Finn; Jon Zubieta; Inorganic Chemistry 40 (2001) 2466–2467; doi:10.1021/ic0100018

data_4319700
_publ_section_title
;
 A New Class of Organic-Inorganic Hybrid Materials: Hydrothermal Synthesis
 and Structural Characterization of Bimetallic Organophosphonate Oxide
 Phases of the Mo/Cu/O/RPO32-Family
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2466
_journal_page_last               2467
_journal_paper_doi               10.1021/ic0100018
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C39 H39 Cu2 Mo5 N6 O25.5 P2'
_chemical_formula_weight         1668.48
_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                91.2860(10)
_cell_angle_beta                 95.3990(10)
_cell_angle_gamma                102.7540(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8623(3)
_cell_length_b                   16.9880(5)
_cell_length_c                   17.1166(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2499.74(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16847
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    2.208
_exptl_crystal_density_diffrn    2.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1634
_refine_diff_density_max         2.772
_refine_diff_density_min         -1.204
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         11549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+5.1615P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0916
_reflns_number_gt                9602
_reflns_number_total             11549
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0100018_3.cif
_cod_data_source_block           p-1
_cod_original_formula_sum        'C39 H39 Cu2 Mo5 N6 O25.50 P2'
_cod_database_code               4319700