Uranyl Complexation by a Schiff-Base, Polypyrrolic Macrocycle
Polly L. Arnold; Alexander J. Blake; Claire Wilson; Jason B. Love; Inorganic Chemistry 43 (2004) 8206–8208; doi:10.1021/ic0487070

data_4312206
_publ_contact_author_email       JASON.LOVE@NOTTINGHAM.AC.UK
_publ_contact_author_name        'Jason B. Love'
_publ_section_title
;
 Uranyl Complexation by a Schiff-Base, Polypyrrolic Macrocycle
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8206
_journal_page_last               8208
_journal_paper_doi               10.1021/ic0487070
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C42 H42 N8 O3 U'
_chemical_formula_sum            'C42 H42 N8 O3 U'
_chemical_formula_weight         944.87
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.180(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.654(3)
_cell_length_b                   33.052(11)
_cell_length_c                   11.397(4)
_cell_measurement_reflns_used    9291
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      3.6
_cell_volume                     3791(2)
_computing_cell_refinement       'Bruker SAINT version 6.36a (Bruker, 2002)'
_computing_data_collection       'SMART v5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT v6.36a; SHELXTL v6.12 (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL v6.12'
_computing_publication_material  'enCIFer (CCDC, 2003); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_sigmaI/netI    0.043
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20394
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.36
_diffrn_reflns_theta_min         3.62
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.333
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS version 2.03; Bruker, 2001)'
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'lenticular tablet'
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.99
_refine_diff_density_min         -1.84
_refine_diff_density_rms         0.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.231
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.019P)^2^+21.73P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                7290
_reflns_number_total             8103
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0487070si20040930_120030_1.cif
_cod_data_source_block           uofluo
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4312206