CH3-deprotonation of 9-methylanthracene under mild conditions.
Finkelmeier, Nils; Visscher, Arne; Wandtke, Sebastian; Herbst-Irmer, Regine; Stalke, Dietmar; Chemical communications (Cambridge, England) 52 (2016) 5440–5442; doi:10.1039/c6cc01261b

data_7118942
_publ_section_title
;
 CH3-deprotonation of 9-methylanthracene under mild conditions.
;
_journal_issue                   31
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5440
_journal_page_last               5442
_journal_paper_doi               10.1039/c6cc01261b
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C69 H98 Li2 N8'
_chemical_formula_weight         1053.43
_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_method           SHELXL-2014/7
_audit_update_record
;
2016-02-09 deposited with the CCDC.
2016-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.77(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.486(2)
_cell_length_b                   34.841(3)
_cell_length_c                   19.391(2)
_cell_measurement_reflns_used    9792
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.631
_cell_measurement_theta_min      2.185
_cell_volume                     6394.9(16)
_computing_cell_refinement       'SAINT V8.30c'
_computing_data_collection       'APEX2 v2012.2'
_computing_data_reduction        'SAINT V8.30c'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            124098
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.741
_diffrn_reflns_theta_min         1.169
_diffrn_source                   'Bruker TXS Mo rotating anode'
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_correction_T_min  0.8065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/4
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_description       block
_exptl_crystal_F_000             2296
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_exptl_crystal_size_mid          0.2
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_refine_diff_density_max         0.288
_refine_diff_density_min         -0.214
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1275
_refine_ls_number_reflns         16530
_refine_ls_number_restraints     4746
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0545
_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^)+(0.0770P)^2^+1.5367P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1595
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12947
_reflns_number_total             16530
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc01261b2.cif
_cod_data_source_block           1b
_cod_depositor_comments
'Adding full bibliography for 7118941--7118942.cif.'
_cod_database_code               7118942
_shelx_shelxl_version_number     2014/7
_exptl_absorpt_special_details
;
A 3lambda corrections was applied with a correction factor of 0.0024.
;
_shelx_res_checksum              586
_shelx_hkl_checksum              96011