Rhodium-catalyzed selective CH functionalization of NNN tridentate chelating compounds via a rollover pathway.
Hong, Seung Youn; Kwak, Jaesung; Chang, Sukbok; Chemical communications (Cambridge, England) 52 (2016) 3159–3162; doi:10.1039/c5cc09960a

data_7118485
_publ_section_title
;
 Rhodium-catalyzed selective CH functionalization of NNN tridentate
 chelating compounds via a rollover pathway.
;
_journal_issue                   15
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3159
_journal_page_last               3162
_journal_paper_doi               10.1039/c5cc09960a
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C31 H39 N3'
_chemical_formula_sum            'C31 H39 N3'
_chemical_formula_weight         453.65
_chemical_name_systematic
3',5'-Bis(2-cyclohexylethyl)-2,2':6',2''-terpyridine
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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_audit_block_doi                 10.5517/cc1kblt9
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-12-03 deposited with the CCDC.
2016-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.271(2)
_cell_angle_gamma                90.00
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_cell_length_b                   9.9939(5)
_cell_length_c                   8.7408(6)
_cell_measurement_reflns_used    17425
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.41
_cell_measurement_theta_min      2.78
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_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Photon 100 CMOS detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0525
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_diffrn_reflns_limit_h_min       -39
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            17425
_diffrn_reflns_theta_full        30.41
_diffrn_reflns_theta_max         30.41
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.9810
_exptl_absorpt_correction_T_min  0.9731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platy
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.40
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_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.802
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3858
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1235
_refine_ls_R_factor_gt           0.0750
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1170P)^2^+4.4347P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2059
_refine_ls_wR_factor_ref         0.2414
_reflns_number_gt                2429
_reflns_number_total             3858
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc09960a2.cif
_cod_data_source_block           n0373b-1
_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/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

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

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7118484--7118485.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7118485