Structural elucidation of homometallic anthracenolates synthesised via deprotonative metallation of anthrone.
Clegg, William; Fleming, Ben J.; García-Álvarez, Pablo; Hogg, Lorna M.; Kennedy, Alan R.; Klett, Jan; Martínez-Martínez, Antonio J; Mulvey, Robert E.; Russo, Luca; O'Hara, Charles T; Dalton transactions (Cambridge, England : 2003) 42 (2013) 2512–2519; doi:10.1039/c2dt32176a

data_7022264
_publ_section_title
;
 Structural elucidation of homometallic anthracenolates synthesised via
 deprotonative metallation of anthrone.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2512
_journal_page_last               2519
_journal_paper_doi               10.1039/c2dt32176a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C47 H58 Li2 N4 O2'
_chemical_formula_weight         724.85
_chemical_name_systematic
;
?
;
_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
_cell_angle_alpha                66.429(8)
_cell_angle_beta                 81.568(7)
_cell_angle_gamma                75.877(8)
_cell_formula_units_Z            2
_cell_length_a                   12.2149(10)
_cell_length_b                   12.9366(12)
_cell_length_c                   15.0500(12)
_cell_measurement_reflns_used    9002
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.9169
_cell_measurement_theta_min      2.7836
_cell_volume                     2110.7(3)
_computing_data_collection       CrysalisPro
_computing_molecular_graphics    XSEED
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega 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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25300
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         9215
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0552
_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^)+(0.0934P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1639
_reflns_number_gt                5408
_reflns_number_total             9215
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2dt32176a.txt
_cod_data_source_block           jkcben5
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7022264