Reductive heterocoupling mediated by Cp*2 U(2,2'-bpy)
Adil Mohammad; Dennis P. Cladis; William P. Forrest; Phillip E. Fanwick; Suzanne C. Bart; Chem.Commun. 48 (2012) 1671–1673; doi:10.1039/c2cc16200h

data_7107298
_publ_section_title
;
 Reductive heterocoupling mediated by Cp*2 U(2,2'-bpy)
;
_journal_issue                   11
_journal_name_full               Chem.Commun.
_journal_page_first              1671
_journal_page_last               1673
_journal_paper_doi               10.1039/c2cc16200h
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         '2(C38 H47 N2 O1 U1),C10 H8 N2'
_chemical_formula_sum            'C86 H102 N6 O2 U2'
_chemical_formula_weight         1727.87
_chemical_name_systematic        ' ?'
_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_type_scat_source
'International Tables for Crystallography (Vol C)'
_cell_angle_alpha                86.613(3)
_cell_angle_beta                 88.157(2)
_cell_angle_gamma                82.654(2)
_cell_formula_units_Z            1
_cell_length_a                   9.9120(4)
_cell_length_b                   10.4913(5)
_cell_length_c                   17.3261(9)
_cell_measurement_reflns_used    25742
_cell_measurement_temperature    150.00(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     1783.28(15)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_molecular_graphics
;
ORTEP (Johnson, 1976)
PLATON (Spek, 2003)
;
_computing_publication_material  'SHELX97(Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELX97 (Sheldrick, 2008)'
_computing_structure_solution
;
Direct methods (Shelxs97, Sheldrick, 2008)
;
_diffrn_ambient_temperature      150.00(2)
_diffrn_measured_fraction_theta_full 0.9900
_diffrn_measured_fraction_theta_max 0.9900
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'graphite 002'
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0940
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25742
_diffrn_reflns_theta_full        22.5
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         2.34
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.589
_exptl_absorpt_correction_T_max  0.5260
_exptl_absorpt_correction_T_min  0.4320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            1violet
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         3.83
_refine_diff_density_min         -2.00
_refine_ls_d_res_high            0.93
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         4633
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.082
_refine_ls_R_factor_gt           0.075
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0886P)^2^+30.6475P] where P=(Fo^2^+2Fc^2^)/3 '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.185
_refine_ls_wR_factor_ref         0.189
_reflns_number_gt                4291
_reflns_number_total             4633
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            c2cc16200h.txt
_cod_data_source_block           AM166
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1783.27(14)
_cod_database_code               7107298