A Structural and Theoretical Investigation of Equatorial cis and trans Uranyl Phosphinimine and Uranyl Phosphine Oxide Complexes UO2Cl2(Cy3PNH)2 and UO2Cl2(Cy3PO)2
L. Jonas L Häller; Nikolas Kaltsoyannis; Mark J. Sarsfield; Iain May; Stéphanie M. Cornet; Michael P. Redmond; Madeleine Helliwell; Inorganic Chemistry 46 (2007) 4868–4875; doi:10.1021/ic062031m

data_4307534
_publ_section_title
;
A Structural and Theoretical Investigation of Equatorial cis and trans
Uranyl Phosphinimine and Uranyl Phosphine Oxide Complexes
UO2Cl2(Cy3PNH)2 and UO2Cl2(Cy3PO)2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4868
_journal_page_last               4875
_journal_paper_doi               10.1021/ic062031m
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C38 H72 Cl6 N2 O2 P2 U'
_chemical_formula_weight         1101.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 113.6010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.453(3)
_cell_length_b                   8.8971(9)
_cell_length_c                   20.764(2)
_cell_measurement_reflns_used    5092
_cell_measurement_temperature    100(2)
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_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'XSHELL, Bruker'
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'SMART platform CCD, Bruker'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
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_diffrn_reflns_number            19157
_diffrn_reflns_theta_full        28.30
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_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    3.940
_exptl_absorpt_correction_T_max  0.8910
_exptl_absorpt_correction_T_min  0.3844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            'reactangular block'
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'pale yellow'
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_refine_ls_R_factor_all          0.0309
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0406P)^2^+8.2381P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0685
_reflns_number_gt                5157
_reflns_number_total             5486
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062031msi20061023_031052.cif
_cod_data_source_block           s1245patt
_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        4647.3(8)
_cod_database_code               4307534
_cod_duplicate_entry 4307532