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_4129486
_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         'C35 H43 N O3.03 Si'
_chemical_formula_sum            'C37 H43 N O3 Si'
_chemical_formula_weight         577.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-06-16
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                108.570(12)
_cell_angle_beta                 97.796(17)
_cell_angle_gamma                95.061(17)
_cell_formula_units_Z            2
_cell_length_a                   8.141(9)
_cell_length_b                   13.181(16)
_cell_length_c                   15.700(19)
_cell_measurement_reflns_used    3938
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      3.1
_cell_volume                     1567(3)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
scan:
	Number of images: 258
	           Slice: -110.0000 - 19.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: 108.0000
	             XTD: 45.2591
	          2theta: -19.9817
scan:
	Number of images: 252
	           Slice: -110.0000 - 16.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 0.0000
	             Phi: 108.0000
	             XTD: 45.2591
	          2theta: -19.9817
scan:
	Number of images: 198
	           Slice: -80.0000 - 19.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: -108.0000
	             XTD: 45.2591
	          2theta: -19.9817
scan:
	Number of images: 79
	           Slice: -43.5000 - -4.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 72.0000
	             Phi: 36.0000
	             XTD: 45.2591
	          2theta: -19.9817
scan:
	Number of images: 60
	           Slice: -39.0000 - -9.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: 36.0000
	             XTD: 45.2591
	          2theta: -19.9817
scan:
	Number of images: 61
	           Slice: -9.0000 - 21.5000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 72.0000
	             Phi: -180.0000
	             XTD: 45.2591
	          2theta: -19.9817
scan:
	Number of images: 326
	           Slice: -110.0000 - 53.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 0.0000
	             Phi: 36.0000
	             XTD: 45.2591
	          2theta: -19.9817
scan:
	Number of images: 176
	           Slice: -69.0000 - 19.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: -180.0000
	             XTD: 45.2591
	          2theta: -19.9817
scan:
	Number of images: 167
	           Slice: -64.5000 - 19.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -72.0000
	             Phi: -36.0000
	             XTD: 45.2591
	          2theta: -19.9817
scan:
	Number of images: 74
	           Slice: -52.5000 - -15.5000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 72.0000
	             Phi: 108.0000
	             XTD: 45.2591
	          2theta: -19.9817
;
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       XPlain
_diffrn_orient_matrix_UB_11      0.114693
_diffrn_orient_matrix_UB_12      0.035538
_diffrn_orient_matrix_UB_13      -0.035508
_diffrn_orient_matrix_UB_21      -0.011528
_diffrn_orient_matrix_UB_22      -0.002832
_diffrn_orient_matrix_UB_23      -0.079951
_diffrn_orient_matrix_UB_31      -0.013714
_diffrn_orient_matrix_UB_32      0.062628
_diffrn_orient_matrix_UB_33      -0.023335
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.1729
_diffrn_reflns_av_unetI/netI     0.1580
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32209
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         29.026
_diffrn_reflns_theta_min         3.092
_diffrn_source                   MicroMax003_Mo
_diffrn_source_current           0.6
_diffrn_source_power             0.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_description       Prism
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         8282
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.228
_refine_ls_R_factor_all          0.1783
_refine_ls_R_factor_gt           0.1368
_refine_ls_shift/su_max          0.087
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0686P)^2^+2.2641P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2756
_refine_ls_wR_factor_ref         0.3001
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5973
_reflns_number_total             8282
_reflns_shell_number_unique_all  8282
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b06793_si_002.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               4129486
_shelxl_version_number           2012-9
_shelx_estimated_absorpt_t_max   0.994
_shelx_estimated_absorpt_t_min   0.976
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O2) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
3.a Ternary CH refined with riding coordinates:
 C13(H13), C14(H14)
3.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C38(H38A,H38B)
3.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C15(H15), C16(H16), C21(H21), C23(H23), C24(H24), C25(H25), C28(H28),
 C35(H35), C1(H1)
3.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C33(H33A,H33B,
 H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C39(H39A,
 H39B,H39C), C40(H40A,H40B,H40C)
;
_shelx_res_checksum              80914
_shelx_hkl_checksum              78870
_olex2_submission_special_instructions 'No special instructions were received'