A salophene–uranium–water complex
Rombertus van Doorn, A.; Verboom, W.; Reinhoudt, D. N.; Harkema, S.; Acta Crystallographica Section C 50 (1994) 1449–1451; doi:10.1107/S0108270194000065

data_2010040
_publ_section_title
;
 A salophene--uranium--water complex
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1449
_journal_page_last               1451
_journal_paper_doi               10.1107/S0108270194000065
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         '2(C22 H18 N2 O6 U1),3(H2 O1)'
_chemical_formula_sum            'C44 H42 N4 O15 U2'
_chemical_formula_weight         1342.9
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                84.01(4)
_cell_angle_beta                 74.91(6)
_cell_angle_gamma                86.29(5)
_cell_formula_units_Z            2
_cell_length_a                   12.056(6)
_cell_length_b                   12.293(5)
_cell_length_c                   15.843(6)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293
_cell_measurement_theta_max      12
_cell_measurement_theta_min      6
_cell_volume                     2252.9(18)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15016
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        1.6
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.88
_exptl_absorpt_correction_T_max  1.24
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.98
_exptl_crystal_description       parallepiped
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         '1.8 close to U'
_refine_diff_density_min         -1.92
_refine_ls_extinction_coef       10(1)*10^-8^
_refine_ls_extinction_method     'Zachariasen (1968)'
_refine_ls_goodness_of_fit_obs   1.24
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_number_parameters     591
_refine_ls_number_reflns         5571
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.051
_reflns_number_observed          5771
_reflns_number_total             7875
_reflns_observed_criterion       'F~o~^2^ > 3\s(F~o~^2^)]'
_cod_data_source_file            hu1037.cif
_cod_data_source_block           hu1037_structure_1_of_1
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-01-30

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-30

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2253(2)
_cod_database_code               2010040