Amine templating effect absent in uranyl sulfates synthesized with 1,4-n-butyldiamine
Jouffret, Laurent J.; Wylie, Ernest M.; Burns, Peter C.; Journal of Solid State Chemistry 197 (2013) 160–165; doi:10.1016/j.jssc.2012.08.050

data_1562790
_publ_section_title
;
 Amine templating effect absent in uranyl sulfates synthesized with
 1,4-n-butyldiamine
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              160
_journal_page_last               165
_journal_paper_doi               10.1016/j.jssc.2012.08.050
_journal_volume                  197
_journal_year                    2013
_chemical_formula_structural
'(C4 H14 N2) ((U O2)2 (S O4)4 (H2 O)2) (H2 O)14'
_chemical_formula_sum            'C2 H13 N O13 S2 U'
_chemical_formula_weight         561.3
_chemical_name_systematic
' butanediamonium uranyl disulfate heptahydrate'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.140(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8570(4)
_cell_length_b                   7.3299(3)
_cell_length_c                   20.4260(9)
_cell_measurement_temperature    140
_cell_volume                     1320.74(10)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_structure_refinement  'Jana2006 (Petricek, 2006)'
_computing_structure_solution    'SIR2002 (Burla, 2003)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device       'BRUKER AXS Apex2 CCD-4K'
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       'phi-omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            72266
_diffrn_reflns_theta_full        35.85
_diffrn_reflns_theta_max         36.12
_diffrn_reflns_theta_min         2
_exptl_absorpt_coefficient_mu    12.671
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.3370
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Version 2.03'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.8218
_exptl_crystal_description       shard
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.89
_refine_diff_density_min         -2.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.16
_refine_ls_goodness_of_fit_ref   2.09
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    52
_refine_ls_number_parameters     172
_refine_ls_number_reflns         6085
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0205
_refine_ls_shift/su_max          0.0358
_refine_ls_shift/su_mean         0.0017
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0320
_refine_ls_wR_factor_ref         0.0326
_reflns_number_gt                5439
_reflns_number_total             6085
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            JSSC-2013-197-160.cif
_cod_data_source_block           II
_cod_original_sg_symbol_Hall     '-P 2yabc'
_cod_original_formula_sum        'C2 H13 N1 O13 S2 U1'
_cod_database_code               1562790