Emergence of comparable covalency in isostructural cerium(iv)‒ and uranium(iv)‒carbon multiple bonds
Gregson, Matthew; Lu, Erli; Tuna, Floriana; McInnes, Eric J. L.; Hennig, Christoph; Scheinost, Andreas C.; McMaster, Jonathan; Lewis, William; Blake, Alexander J.; Kerridge, Andrew; Liddle, Stephen T.; Chem. Sci. 7 (2016) 3286–; doi:10.1039/C6SC00278A

data_1542407
_publ_section_title
;
 Emergence of comparable covalency in isostructural cerium(iv)-- and
 uranium(iv)--carbon multiple bonds
;
_journal_issue                   5
_journal_name_full               'Chem. Sci.'
_journal_page_first              3286
_journal_paper_doi               10.1039/C6SC00278A
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C55 H72 N2 O2 P2 Si2 U, C4 H10 O'
_chemical_formula_sum            'C59 H82 N2 O3 P2 Si2 U'
_chemical_formula_weight         1223.41
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   'geom, Me from difmap'
_audit_block_doi                 10.5517/cc10j08t
_audit_creation_method           SHELXL-2012
_audit_update_record
;
2013-05-13 deposited with the CCDC.
2016-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.4956(2)
_cell_length_b                   16.94471(14)
_cell_length_c                   18.98054(16)
_cell_measurement_reflns_used    32132
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      74.63
_cell_measurement_theta_min      3.33
_cell_volume                     5948.55(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'enCIFer(Allen et al.,2004);PLATON(Spek,2003)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 10.3613
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            49347
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         74.804
_diffrn_reflns_theta_min         3.336
_exptl_absorpt_coefficient_mu    8.897
_exptl_absorpt_correction_T_max  0.519
_exptl_absorpt_correction_T_min  0.169
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.447
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.165
_refine_diff_density_max         1.364
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         6226
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+6.7773P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0586
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6196
_reflns_number_total             6226
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc00278a2.cif
_cod_data_source_block           umgala
_cod_depositor_comments
'Adding full bibliography for 1542406--1542407.cif.'
_cod_original_cell_volume        5948.57(10)
_cod_database_code               1542407
_shelx_estimated_absorpt_t_min   0.109
_shelx_estimated_absorpt_t_max   0.321
_diffrn_reflns_sigmai/neti       0.0138
_shelxl_version_number           2012-4