Why is uranyl formohydroxamate red?
Silver, Mark A.; Dorfner, Walter L.; Cary, Samantha K.; Cross, Justin N.; Lin, Jian; Schelter, Eric J.; Albrecht-Schmitt, Thomas E; Inorganic chemistry 54 (2015) 5280–5284; doi:10.1021/acs.inorgchem.5b00262

data_4342998
_publ_section_title
;
 Why is uranyl formohydroxamate red?
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5280
_journal_page_last               5284
_journal_paper_doi               10.1021/acs.inorgchem.5b00262
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         UO2(HCONHO)2
_chemical_formula_sum            'C2 H4 N2 O6 U'
_chemical_formula_weight         390.10
_chemical_name_common            Uranyl(VI)Formohydroxamate
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1729(11)
_cell_length_b                   6.3712(7)
_cell_length_c                   8.6929(9)
_cell_measurement_reflns_used    7128
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.358
_cell_measurement_theta_min      3.647
_cell_volume                     618.80(11)
_computing_cell_refinement       'smart saint'
_computing_data_collection       smart
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXLCIF-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7128
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.358
_diffrn_reflns_theta_min         3.647
_diffrn_source                   'Imus microfocused'
_exptl_absorpt_coefficient_mu    26.218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.035
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.5703
_refine_diff_density_max         2.089
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.357
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         631
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.344
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0199P)^2^+8.8565P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0591
_reflns_d_resolution_high        0.8004
_reflns_Friedel_coverage         0.000
_reflns_number_gt                489
_reflns_number_total             631
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00262_si_002.cif
_cod_data_source_block           UO2(FHA)2
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4342998.cif.
;
_cod_database_code               4342998
_shelxl_version_number           2014-3
_shelx_res_checksum              77974
_shelx_hkl_checksum              78871
_shelx_title                     ' UO2(FHA)2 in Pccn'
_shelx_refln_list_code           6
_shelx_f_calc_maximum            359.10