Bis(4-benzoyl-3-methyl-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-5-olato-κ^2^<i>O</i>,<i>O</i>')(methanol-κ<i>O</i>)dioxidouranium(VI) methanol monosolvate
Dehbi, Ouarda; Keraghel, Saida; Bouacida, Sofiane; Benghanem, Fatiha; Ourari, Ali; Acta Crystallographica Section E 68 (2012) m457–m458; doi:10.1107/S1600536812011075

data_2234101
_publ_section_title
;
 Bis(4-benzoyl-3-methyl-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-5-olato-\k^2^<i>O</i>,<i>O</i>')(methanol-\k<i>O</i>)dioxidouranium(VI)
 methanol monosolvate
;
_journal_coeditor_code           BQ2342
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m457
_journal_page_last               m458
_journal_paper_doi               10.1107/S1600536812011075
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[U (C17 H13 N2 O2)2 O2 (C H4 O)], C H4 O'
_chemical_formula_moiety         'C35 H30 N4 O7 U, C H4 O'
_chemical_formula_sum            'C36 H34 N4 O8 U'
_chemical_formula_weight         888.7
_chemical_name_systematic
;
Bis(4-benzoyl-3-methyl-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-5-olato-
\k^2^<i>O</i>,<i>O</i>')(methanol-\k<i>O</i>)dioxidouranium(VI) methanol
monosolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                69.938(3)
_cell_angle_beta                 81.728(2)
_cell_angle_gamma                70.722(3)
_cell_formula_units_Z            2
_cell_length_a                   10.3353(18)
_cell_length_b                   12.988(2)
_cell_length_c                   13.955(3)
_cell_measurement_reflns_used    5297
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.77
_cell_measurement_theta_min      2.39
_cell_volume                     1659.9(5)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and DIAMOND (Brandenburg & Berndt, 2001)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0641
_diffrn_reflns_av_sigmaI/netI    0.1002
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20251
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.84
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    4.949
_exptl_absorpt_correction_T_max  0.3183
_exptl_absorpt_correction_T_min  0.2422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2002)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.449
_refine_diff_density_min         -3.519
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         10125
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0322P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.096
_reflns_number_gt                8127
_reflns_number_total             10125
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bq2342.cif
_cod_data_source_block           I
_cod_database_code               2234101