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_4510122
_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            'C20 H32 N6 O22 P5 U2 Zn'
_chemical_formula_weight         1404.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.694(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.536(2)
_cell_length_b                   28.337(7)
_cell_length_c                   13.672(4)
_cell_measurement_temperature    273(2)
_cell_volume                     3686.8(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.1031
_diffrn_reflns_av_sigmaI/netI    0.1327
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            19923
_diffrn_reflns_theta_full        26.16
_diffrn_reflns_theta_max         26.16
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    9.720
_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    2.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2636
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.075
_refine_diff_density_max         3.124
_refine_diff_density_min         -2.304
_refine_diff_density_rms         0.301
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         7286
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0630
_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^)+(0.0513P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1440
_reflns_number_gt                4631
_reflns_number_total             7286
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401850v_si_002.cif
_cod_data_source_block           PC2P-TIB
_cod_original_cell_volume        3687.1(16)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4510122