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_4319698
_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            'C13 H12 Cu Mo2 N2 O12 P2'
_chemical_formula_weight         705.61
_chemical_name_systematic
;

  ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 107.937(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8674(10)
_cell_length_b                   10.3980(9)
_cell_length_c                   15.6954(14)
_cell_measurement_temperature    293(2)
_cell_volume                     1842.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11878
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    2.732
_exptl_crystal_density_diffrn    2.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1372
_refine_diff_density_max         1.306
_refine_diff_density_min         -1.937
_refine_diff_density_rms         0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0777P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1324
_reflns_number_gt                3372
_reflns_number_total             4418
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0100018_1.cif
_cod_data_source_block           p21-c
_cod_database_code               4319698