Re-evaluating the Cu K pre-edge XAS transition in complexes with covalent metal–ligand interactions
Tomson, Neil C.; Williams, Kamille D.; Dai, Xuliang; Sproules, Stephen; DeBeer, Serena; Warren, Timothy H.; Wieghardt, Karl; Chem. Sci. 6 (2015) 2474–; doi:10.1039/C4SC03294B

data_1518753
_publ_section_title
;
 Re-evaluating the Cu K pre-edge XAS transition in complexes with covalent
 metal--ligand interactions
;
_journal_issue                   4
_journal_name_full               'Chem. Sci.'
_journal_page_first              2474
_journal_paper_doi               10.1039/C4SC03294B
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C37 H31 Cu F12 N4'
_chemical_formula_sum            'C37 H31 Cu F12 N4'
_chemical_formula_weight         823.20
_chemical_name_common            '[Me2NN]Cu(h2-ArFN=ArF)'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
;
2014-10-27 deposited with the CCDC.
2015-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                81.549(2)
_cell_angle_beta                 77.873(2)
_cell_angle_gamma                65.444(2)
_cell_formula_units_Z            2
_cell_length_a                   12.1667(16)
_cell_length_b                   12.1867(16)
_cell_length_c                   13.5954(18)
_cell_measurement_reflns_used    5845
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      53.393
_cell_measurement_theta_min      4.423
_cell_volume                     1788.5(4)
_computing_cell_refinement       'Bruker APEXII'
_computing_data_collection       'Bruker APEXII'
_computing_data_reduction        'Bruker APEXII'
_computing_molecular_graphics
'X-SEED: L.J. Barbour, J. Supramol. Chem. 2001, 1, 189-191 and POV-ray: http://www.povray.org/'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19867
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  0.8118
_exptl_absorpt_correction_T_min  0.7850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS based on Blessing's method; Blessing, Acta Cryst. (1995) A51 33-38'
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         7703
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+0.5213P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                6090
_reflns_number_total             7703
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4sc03294b2.cif
_cod_data_source_block           cmpd_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' 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 1518753--1518754.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1518753