Structural Variation within Heterometallic Uranyl Hybrids Based on Flexible Alkyldiphosphonate Ligands
Yang, Weiting; Yi, Fei-Yan; Tian, Tao; Tian, Wan-Guo; Sun, Zhong-Ming; Crystal Growth & Design 14 (2014) 1366–; doi:10.1021/cg401850v

data_4510126
_publ_section_title
;
 Structural Variation within Heterometallic Uranyl Hybrids Based on
 Flexible Alkyldiphosphonate Ligands
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1366
_journal_paper_doi               10.1021/cg401850v
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C36 H54 N4 O30 P8 U3 Zn2'
_chemical_formula_weight         2115.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                84.9710(10)
_cell_angle_beta                 72.1400(10)
_cell_angle_gamma                78.8080(10)
_cell_formula_units_Z            1
_cell_length_a                   9.5793(5)
_cell_length_b                   11.5325(6)
_cell_length_c                   14.0533(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1448.94(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8185
_diffrn_reflns_theta_full        26.20
_diffrn_reflns_theta_max         26.20
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    9.483
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             994
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.885
_refine_diff_density_min         -1.955
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0247P)^2^+3.3219P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0771
_reflns_number_gt                4774
_reflns_number_total             5727
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401850v_si_002.cif
_cod_data_source_block           pc4p-bipy
_cod_original_cell_volume        1448.94(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4510126