Remote para-C-H Functionalization of Arenes by a D-Shaped Biphenyl Template-Based Assembly.
Bag, Sukdev; Patra, Tuhin; Modak, Atanu; Deb, Arghya; Maity, Soham; Dutta, Uttam; Dey, Aniruddha; Kancherla, Rajesh; Maji, Arun; Hazra, Avijit; Bera, Milan; Maiti, Debabrata; Journal of the American Chemical Society 137 (2015) 11888–11891; doi:10.1021/jacs.5b06793

data_4129487
_publ_section_title
;
 Remote para-C-H Functionalization of Arenes by a D-Shaped Biphenyl
 Template-Based Assembly.
;
_journal_issue                   37
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11888
_journal_page_last               11891
_journal_paper_doi               10.1021/jacs.5b06793
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C33 N O3 Si'
_chemical_formula_sum            'C33 H39 N O3 Si'
_chemical_formula_weight         525.74
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
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_computing_cell_refinement
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CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
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CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
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CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_diffrn_ambient_temperature      100
_diffrn_detector                 CCD
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scan:
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	Number of images: 180
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	          2theta: -31.9119
scan:
	Number of images: 124
	           Slice: -135.0000 - -11.0000
	     Image width: 1.0000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 72.0000
	             Phi: -36.0000
	             XTD: 34.8646
	          2theta: -100.9119
scan:
	Number of images: 96
	           Slice: -107.0000 - -11.0000
	     Image width: 1.0000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 72.0000
	             Phi: 108.0000
	             XTD: 34.8646
	          2theta: -100.9119
scan:
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	     Image width: 1.0000
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	   Rotation axis: Omega
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scan:
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	     Image width: 1.0000
	        Exp time: 4.0000
	   Rotation axis: Omega
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	             Phi: -108.0000
	             XTD: 34.8646
	          2theta: -100.9119
scan:
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	           Slice: -66.0000 - 5.0000
	     Image width: 1.0000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 72.0000
	             Phi: -108.0000
	             XTD: 34.8646
	          2theta: -31.9119
scan:
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	           Slice: -60.0000 - -11.0000
	     Image width: 1.0000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: 108.0000
	             XTD: 34.8646
	          2theta: -31.9119
scan:
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	           Slice: -176.0000 - -77.0000
	     Image width: 1.0000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: 108.0000
	             XTD: 34.8646
	          2theta: -100.9119
scan:
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	           Slice: -189.0000 - -76.0000
	     Image width: 1.0000
	        Exp time: 4.0000
	   Rotation axis: Omega
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	             XTD: 34.8646
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	     Image width: 1.0000
	        Exp time: 4.0000
	   Rotation axis: Omega
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	             XTD: 34.8646
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	        Exp time: 4.0000
	   Rotation axis: Omega
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	             Phi: -36.0000
	             XTD: 34.8646
	          2theta: -31.9119
scan:
	Number of images: 30
	           Slice: -191.0000 - -161.0000
	     Image width: 1.0000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: -36.0000
	             XTD: 34.8646
	          2theta: -100.9119
scan:
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	     Image width: 1.0000
	        Exp time: 4.0000
	   Rotation axis: Omega
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	           Kappa: -72.0000
	             Phi: 36.0000
	             XTD: 34.8646
	          2theta: -100.9119
scan:
	Number of images: 180
	           Slice: -191.0000 - -11.0000
	     Image width: 1.0000
	        Exp time: 4.0000
	   Rotation axis: Omega
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	             XTD: 34.8646
	          2theta: -100.9119
scan:
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	     Image width: 1.0000
	        Exp time: 4.0000
	   Rotation axis: Omega
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	             XTD: 34.8646
	          2theta: -31.9119
;
_diffrn_measurement_device
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AFC12 (Right): Kappa 3 circle
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_diffrn_measurement_device_type
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Rigaku Saturn724+ (4x4 bin mode)
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_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Fiber
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_diffrn_orient_matrix_UB_23      -0.081764
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_diffrn_orient_matrix_UB_32      -0.100762
_diffrn_orient_matrix_UB_33      -0.003247
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
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_diffrn_reflns_limit_h_min       -7
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_diffrn_reflns_theta_full        67.687
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_diffrn_reflns_theta_min         7.141
_diffrn_source                   MicroMax003_Cu
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_diffrn_source_power             0.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.967
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_exptl_crystal_description       Prism
_exptl_crystal_F_000             564
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_exptl_crystal_size_min          0.05
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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;
 w=1/[\s^2^(Fo^2^)+(0.2000P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
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_cod_data_source_file            ja5b06793_si_004.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4129487
_shelxl_version_number           2012-9
_shelx_estimated_absorpt_t_max   0.953
_shelx_estimated_absorpt_t_min   0.747
_olex2_refinement_description
;
;
_shelx_res_checksum              4587
_shelx_hkl_checksum              66202
_olex2_submission_special_instructions 'No special instructions were received'