Two novel uranyl complexes of a semi-rigid aromatic tetracarboxylic acid supported by an organic base as an auxiliary ligand or a templating agent: an experimental and theoretical exploration
Zhu, Liu-Zheng; Wang, Cong-Zhi; Mei, Lei; Wang, Lin; Liu, Yun-Hai; Zhu, Zhen-Tai; Zhao, Yu-Liang; Chai, Zhi-Fang; Shi, Wei-Qun; CrystEngComm 17 (2015) 3031–; doi:10.1039/C5CE00223K

data_7219849
_publ_section_title
;
 Two novel uranyl complexes of a semi-rigid aromatic tetracarboxylic acid
 supported by an organic base as an auxiliary ligand or a templating
 agent: an experimental and theoretical exploration
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              3031
_journal_paper_doi               10.1039/C5CE00223K
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C99 H60 N8 O45 U6'
_chemical_formula_weight         3509.73
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-19 deposited with the CCDC.
2015-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                71.475(5)
_cell_angle_beta                 63.479(5)
_cell_angle_gamma                86.375(4)
_cell_formula_units_Z            1
_cell_length_a                   14.1475(7)
_cell_length_b                   14.2138(7)
_cell_length_c                   14.2205(8)
_cell_measurement_temperature    293(2)
_cell_volume                     2415.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17324
_diffrn_reflns_theta_full        67.07
_diffrn_reflns_theta_max         67.07
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    28.812
_exptl_crystal_density_diffrn    2.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1622
_refine_diff_density_max         3.280
_refine_diff_density_min         -4.859
_refine_diff_density_rms         0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         8600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+73.8101P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                7411
_reflns_number_total             8600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00223k2.cif
_cod_data_source_block           bptc-phen-u
_cod_depositor_comments
'Adding full bibliography for 7219848--7219849.cif.'
_cod_original_cell_volume        2415.7(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7219849