Steric Effects on Uranyl Complexation: Synthetic, Structural, and Theoretical Studies of Carbamoyl Pyrazole Compounds of the Uranyl(VI) Ion
Debasish Das; Shanmugaperumal Kannan; Dilip K. Maity; Michael G. B. Drew; Inorganic Chemistry 51 (2012) 4869–4876; doi:10.1021/ic300398a

data_4328999
_publ_section_title
;
 Steric Effects on Uranyl Complexation: Synthetic, Structural, and
 Theoretical Studies of Carbamoyl Pyrazole Compounds of the Uranyl(VI) Ion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4869
_journal_page_last               4876
_journal_paper_doi               10.1021/ic300398a
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C20 H38 N8 O12 U'
_chemical_formula_weight         820.61
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_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
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_cell_angle_beta                 95.74(2)
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_cell_length_c                   18.095(4)
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_min       -4
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_diffrn_reflns_limit_l_min       -25
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_diffrn_standards_decay_%        n/a
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_refine_ls_R_factor_gt           0.0658
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
  w=1/[\s^2^(Fo^2^)+(0.0667P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
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