Distorted Equatorial Coordination Environments and Weakening of UO Bonds in Uranyl Complexes Containing NCN and NPN Ligands
Mark J. Sarsfield; Madeleine Helliwell; James Raftery; Inorganic Chemistry 43 (2004) 3170–3179; doi:10.1021/ic035349c

data_4310998
_publ_section_title
;
 Distorted Equatorial Coordination Environments and Weakening of UO Bonds
 in Uranyl Complexes Containing NCN and NPN Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3170
_journal_page_last               3179
_journal_paper_doi               10.1021/ic035349c
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C60 H108 N8 Na2 O7 Si8 U2'
_chemical_formula_weight         1800.30
_chemical_name_systematic
; 
 ? 
;
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_computing_cell_refinement       'Bruker SMART'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
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_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            97541
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    3.711
_exptl_absorpt_correction_T_max  0.5390
_exptl_absorpt_correction_T_min  0.5095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
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_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^)+(0.1092P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1902
_refine_ls_wR_factor_ref         0.2092
_reflns_number_gt                13993
_reflns_number_total             24490
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035349csi20040329_124132_4.cif
_cod_data_source_block           s1712-15
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        27307(13)
_cod_database_code               4310998