Systematic rim cyano-functionalization of pillar[5]arene and corresponding host-guest property varieties.
Wang, Guo; Qiang, Hui; Guo, Yun-Zhe; Yang, Jie; Wen, Ke; Hu, Wei-Bo; Organic & biomolecular chemistry 17 (2019) 4600–4604; doi:10.1039/c9ob00396g

data_7156780
_publ_section_title
;
 Systematic rim cyano-functionalization of pillar[5]arene and
 corresponding host-guest property varieties.
;
_journal_issue                   18
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              4600
_journal_page_last               4604
_journal_paper_doi               10.1039/c9ob00396g
_journal_volume                  17
_journal_year                    2019
_chemical_formula_moiety         'C H2 Cl2, C45 H32 N6 O4, C H Cl3'
_chemical_formula_sum            'C47 H35 Cl5 N6 O4'
_chemical_formula_weight         925.06
_space_group_crystal_system      triclinic
_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_date             2018-02-01
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-09-30 deposited with the CCDC.    2019-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                91.438(3)
_cell_angle_beta                 99.204(2)
_cell_angle_gamma                99.741(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8381(5)
_cell_length_b                   12.1136(5)
_cell_length_c                   16.2757(8)
_cell_measurement_reflns_used    7223
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      2.47
_cell_volume                     2267.44(18)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1333
_diffrn_reflns_av_unetI/netI     0.0931
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            52356
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.072
_diffrn_reflns_theta_min         2.234
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.370
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_refine_diff_density_max         1.301
_refine_diff_density_min         -1.432
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       0.011(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         9894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.1953
_refine_ls_R_factor_gt           0.1147
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3011
_refine_ls_wR_factor_ref         0.3600
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5280
_reflns_number_total             9894
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ob00396g2.cif
_cod_data_source_block           mo_6cn_0m
_cod_depositor_comments
'Adding full bibliography for 7156778--7156780.cif.'
_cod_database_code               7156780
_shelx_shelxl_version_number     2018/1
_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.a Ternary CH refined with riding coordinates:
 C47(H47)
2.b Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C1(H1A,H1B), C10(H10A,H10B), C19(H19A,H19B), C28(H28A,H28B),
 C37(H37A,H37B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C13(H13), C16(H16), C22(H22), C25(H25), C31(H31), C34(H34),
 C39(H39), C42(H42)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C)
;
_shelx_res_checksum              80014
_olex2_submission_special_instructions 'No special instructions were received'