Synthesis and characterization of coinage metal aluminum sulfur species.
Li, Bin; Li, Jiancheng; Roesky, Herbert W.; Zhu, Hongping; Journal of the American Chemical Society 137 (2015) 162–164; doi:10.1021/ja511722a

data_4123185
_publ_section_title
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 Synthesis and characterization of coinage metal aluminum sulfur species.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              162
_journal_page_last               164
_journal_paper_doi               10.1021/ja511722a
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C29 H41 Al N2 S4'
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_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
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_cell_measurement_theta_min      7.5860
_cell_volume                     3149.5(6)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1903
_diffrn_measured_fraction_theta_full 0.980
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_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0529
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_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_theta_full        62.29
_diffrn_reflns_theta_max         62.29
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_exptl_absorpt_coefficient_mu    3.185
_exptl_absorpt_correction_T_max  0.5683
_exptl_absorpt_correction_T_min  0.2686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_meas      ?
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_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.43
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_refine_diff_density_max         0.880
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_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.0012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         4901
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_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1019
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_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^)+(0.1252P)^2^+3.8890P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2316
_refine_ls_wR_factor_ref         0.2521
_reflns_number_gt                3719
_reflns_number_total             4901
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja511722a_si_005.cif
_cod_data_source_block           lb-140618
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--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 2935 2014-11-11 08:27:57Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

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

 Adding full bibliography for 4123185--4123188.cif.
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_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4123185