Synthesis, structural characterization, electronic spectroscopy, and microfluidic detection of Cu(+2) and UO2(+2) [di-tert-butyl-salphenazine] complexes.
Maynard, B. A.; Brooks, J. C.; Hardy, E. E.; Easley, C. J.; Gorden, A. E. V.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 4428–4430; doi:10.1039/c5dt00106d

data_7033831
_publ_section_title
;
 Synthesis, structural characterization, electronic spectroscopy, and
 microfluidic detection of Cu(+2) and UO2(+2) [di-tert-butyl-salphenazine]
 complexes.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4428
_journal_page_last               4430
_journal_paper_doi               10.1039/c5dt00106d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C42 H50 N4 O5 U'
_chemical_formula_sum            'C42 H50 N4 O5 U'
_chemical_formula_weight         928.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-01-20
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_audit_update_record
;
2015-01-20 deposited with the CCDC.
2015-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.379(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.0525(18)
_cell_length_b                   13.4858(13)
_cell_length_c                   20.817(2)
_cell_measurement_temperature    296(2)
_cell_volume                     5026.0(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_unetI/netI     0.0717
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26745
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        24.549
_diffrn_reflns_theta_max         24.549
_diffrn_reflns_theta_min         1.598
_exptl_absorpt_coefficient_mu    3.281
_exptl_absorpt_correction_T_max  0.7934
_exptl_absorpt_correction_T_min  0.2094
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS (version 2008/1): Program for Absorption Correction for Data
 from Area Detector Frames (2008) by George M. Sheldrick
;
_exptl_crystal_colour            Red-Orange
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2196
_exptl_crystal_size_max          0.694
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.074
_platon_squeeze_details
;
The unit cell contains 5 tetrahydrofuran molecules 
which have been treated as a diffuse contribution to 
the overall scattering without specific atom positions
 by SQUEEZE/PLATON.
;
_refine_diff_density_max         2.552
_refine_diff_density_min         -2.202
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         8268
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0580P)^2^+28.5300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1428
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6345
_reflns_number_total             8268
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt00106d5.cif
_cod_data_source_block           bam149_0m_sqd
_cod_depositor_comments
'Adding full bibliography for 7033831--7033832.cif.'
_cod_original_cell_volume        5026.1(9)
_cod_database_code               7033831
_shelx_estimated_absorpt_t_max   0.793
_shelx_estimated_absorpt_t_min   0.209
_platon_squeeze_void_probe_radius 1.20
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O5(H5D,H5E)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C20(H20), C17(H17), C26(H26), C31(H31), C15(H15), C37(H37), C23(H23),
 C28(H28), C21(H21), C22(H22), C13(H13)
2.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C11(H11A,H11B,
 H11C), C40(H40A,H40B,H40C), C10(H10A,H10B,H10C), C34(H34A,H34B,H34C), C12(H12A,
 H12B,H12C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C36(H36A,H36B,
 H36C)
;
_shelx_res_checksum              75117
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'