Exploring Gem-Dimethyl Effect in the Formation of Imine-Based Macrocycles and Cages
Madhu, Suresh; Rashmi, E.; Gonnade, Rajesh G.; Sanjayan, G. J.; New J. Chem. 41 (2017) 8721–8724; doi:10.1039/C7NJ02069D

data_7056454
_publ_section_title
;
 Exploring Gem-Dimethyl Effect in the Formation of Imine-Based Macrocycles
 and Cages
;
_journal_issue                   17
_journal_name_full               'New J. Chem.'
_journal_page_first              8721
_journal_page_last               8724
_journal_paper_doi               10.1039/C7NJ02069D
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C90 H84 N6'
_chemical_formula_sum            'C90 H84 N6'
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_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-12-26 deposited with the CCDC.
2017-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                109.652(3)
_cell_angle_beta                 100.622(3)
_cell_angle_gamma                98.052(3)
_cell_formula_units_Z            2
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_cell_length_b                   20.4442(12)
_cell_length_c                   21.3571(12)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.63
_cell_measurement_theta_min      2.59
_cell_volume                     3930.6(4)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0504
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_diffrn_reflns_Laue_measured_fraction_full 0.965
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_diffrn_reflns_point_group_measured_fraction_full 0.965
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_diffrn_source                   'micro-focus sealed tube'
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_exptl_absorpt_process_details   'SADABS (BRUKER, 2016)'
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_exptl_crystal_size_mid          0.150
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0987P)^2^+2.1951P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1935
_refine_ls_wR_factor_ref         0.2142
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9907
_reflns_number_total             15110
_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.854
_shelx_estimated_absorpt_t_max   0.950
_shelx_res_checksum              33296