Halogen Bonded Three-Dimensional Uranyl‒Organic Compounds with Unprecedented Halogen‒Halogen Interactions and Structure Diversity upon Variation of Halogen Substitution
Mei, Lei; Wang, Cong-zhi; Wang, Lin; Zhao, Yu-liang; Chai, Zhi-fang; Shi, Wei-qun; Crystal Growth & Design 15 (2015) 1395–; doi:10.1021/cg501783d

data_4512757
_publ_section_title
;
 Halogen Bonded Three-Dimensional Uranyl--Organic Compounds with
 Unprecedented Halogen--Halogen Interactions and Structure Diversity upon
 Variation of Halogen Substitution
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1395
_journal_paper_doi               10.1021/cg501783d
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C12 H8 N2 O8 U'
_chemical_formula_weight         546.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 113.250(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1711(3)
_cell_length_b                   14.2894(3)
_cell_length_c                   10.2360(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1366.88(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6832
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         3.58
_exptl_absorpt_coefficient_mu    11.923
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             1000
_refine_diff_density_max         1.056
_refine_diff_density_min         -1.164
_refine_diff_density_rms         0.358
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0222
_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^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                1942
_reflns_number_total             2413
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501783d_si_002.cif
_cod_data_source_block           U_2-MHPCA
_cod_depositor_comments
'Adding full bibliography for 4512755--4512762.cif.'
_cod_original_cell_volume        1366.86(6)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4512757