Zincate-Mediated Arylation Reactions of Acridine: Pre- and Postarylation Structural Insights
Hernán-Gómez, Alberto; Herd, Emma; Uzelac, Marina; Cadenbach, Thomas; Kennedy, Alan R.; Borilovic, Ivana; Arom\?í, Guillem; Hevia, Eva; Organometallics 34 (2015) 2614–; doi:10.1021/om501251q

data_4085506
_publ_section_title
;
 Zincate-Mediated Arylation Reactions of Acridine: Pre- and Postarylation
 Structural Insights
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2614
_journal_paper_doi               10.1021/om501251q
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         C34H51LiO2Zn
_chemical_formula_sum            'C34 H51 Li O2 Zn'
_chemical_formula_weight         564.06
_chemical_name_systematic
; 
 ? 
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_symmetry_space_group_name_Hall  '-P 2ybc'
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_cell_angle_alpha                90.00
_cell_angle_beta                 93.894(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0754(2)
_cell_length_b                   15.4637(2)
_cell_length_c                   21.0465(3)
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_cell_measurement_theta_max      72.9799
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_cell_volume                     3271.54(9)
_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics
;
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_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12765
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         73.13
_diffrn_reflns_theta_min         4.21
_exptl_absorpt_coefficient_mu    1.222
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79629
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_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.249
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     406
_refine_ls_number_reflns         6351
_refine_ls_number_restraints     284
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0519
_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^)+(0.0622P)^2^+3.9989P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                5689
_reflns_number_total             6351
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om501251q_si_002.cif
_cod_data_source_block           emma5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 4085506--4085509.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4085506