Use of Bifunctional Phosphonates for the Preparation of Heterobimetallic 5f-3d Systems
Andrea N. Alsobrook; Wei Zhan; Thomas E. Albrecht-Schmitt; Inorganic Chemistry 47 (2008) 5177–5183; doi:10.1021/ic800192r

data_4305009
_publ_section_title
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Use of Bifunctional Phosphonates for the Preparation of Heterobimetallic
5f-3d Systems
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5177
_journal_page_last               5183
_journal_paper_doi               10.1021/ic800192r
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C6 H6 Cu2 O21 P3 U2 0.75(O) 0.25(O)'
_chemical_formula_sum            'C6 H6 Cu2 O22 P3 U2'
_chemical_formula_weight         1126.16
_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                83.4360(10)
_cell_angle_beta                 83.9460(10)
_cell_angle_gamma                64.8680(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8127(6)
_cell_length_b                   10.0229(7)
_cell_length_c                   14.7301(10)
_cell_measurement_reflns_used    4574
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      1.39
_cell_volume                     1167.85(14)
_computing_cell_refinement       SMART,SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '0.3 wide w/exposures'
_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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0717
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11926
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         na
_exptl_absorpt_coefficient_mu    15.923
_exptl_absorpt_correction_T_max  0.7210
_exptl_absorpt_correction_T_min  0.4269
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELXPREP
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1010
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.011
_refine_diff_density_max         5.640
_refine_diff_density_min         -1.875
_refine_diff_density_rms         0.389
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+46.4998P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1416
_reflns_number_gt                4574
_reflns_number_total             5751
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800192r-file005_3.cif
_cod_data_source_block           p-1
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'nm' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               4305009