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_7033832
_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 H48 Cu N4 O2'
_chemical_formula_sum            'C42 H48 Cu N4 O2'
_chemical_formula_weight         704.39
_chemical_name_common            Cu[Di-tert-butylsal-phenazine]
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-08-15 deposited with the CCDC.
2015-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                93.6100(10)
_cell_angle_beta                 96.8350(10)
_cell_angle_gamma                98.7160(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9751(2)
_cell_length_b                   12.6630(3)
_cell_length_c                   14.8623(3)
_cell_measurement_reflns_used    171
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.770
_cell_measurement_theta_min      2.1
_cell_volume                     1836.17(7)
_computing_cell_refinement       'SMART, SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'Olex2 (Dolomanov, 2009)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            60413
_diffrn_reflns_theta_full        26.77
_diffrn_reflns_theta_max         26.77
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_max  0.9689
_exptl_absorpt_correction_T_min  0.7516
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS (version 2008/1):by George M. Sheldrick
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             746
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: tetrahydrofuran'
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         7756
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0365
_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^)+(0.0463P)^2^+1.2298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                6595
_reflns_number_total             7756
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00106d5.cif
_cod_data_source_block           bam151_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group_crystal_system' value 'Triclinic' changed to
'triclinic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7033831--7033832.cif.
;
_cod_database_code               7033832