Thermochromic properties of low-melting ionic uranyl isothiocyanate complexes
Noboru Aoyagi; Kojiro Shimojo; Neil R. Brooks; Ryuji Nagaishi; Hirochika Naganawa; Kristof Van Hecke; Luc Van Meervelt; Koen Binnemans; Takaumi Kimura; Chem.Commun. 47 (2011) 4490–; doi:10.1039/c0cc05550f

data_7106225
_publ_section_title
;
 Thermochromic properties of low-melting ionic uranyl isothiocyanate
 complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              4490
_journal_paper_doi               10.1039/c0cc05550f
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C5 N5 O2 S5 U, 3(C6 H11 N2)'
_chemical_formula_sum            'C23 H33 N11 O2 S5 U'
_chemical_formula_weight         893.98
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 97.081(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.6459(12)
_cell_length_b                   12.6743(9)
_cell_length_c                   15.7555(13)
_cell_measurement_reflns_used    5650
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.1
_cell_measurement_theta_min      4.31
_cell_volume                     3496.8(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  Platon
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'SMART 6000'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'crossed G"\obel mirrors'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0890
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13956
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         71.08
_diffrn_reflns_theta_min         4.31
_exptl_absorpt_coefficient_mu    16.181
_exptl_absorpt_correction_T_max  0.239
_exptl_absorpt_correction_T_min  0.019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.679
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.179
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.518(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         5800
_refine_ls_number_restraints     776
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0637
_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^)+(0.1185P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1681
_refine_ls_wR_factor_ref         0.1756
_reflns_number_gt                5000
_reflns_number_total             5800
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc05550f.txt
_cod_data_source_block           kb10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7106225