Quadruple hybridization of quinoline-triazole oligomers
Zhang, Kai; Ma, Chunmiao; Li, Ning; Lu, Chaocao; Li, Dongyao; Fu, Shitao; Gan, Quan; Chemical Communications  (2019) –; doi:10.1039/C9CC05506A

data_7124027
_publ_section_title
;
 Quadruple hybridization of quinoline-triazole oligomers
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC05506A
_journal_year                    2019
_chemical_formula_sum            'C67 H70 Cl4 N14 O9 S'
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_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-07-01 deposited with the CCDC.    2019-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                86.2480(10)
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_cell_angle_gamma                81.0640(10)
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_cell_length_b                   27.55940(10)
_cell_length_c                   30.1696(2)
_cell_measurement_reflns_used    63485
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      51.3700
_cell_measurement_theta_min      2.1880
_cell_volume                     16348.33(18)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
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_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        51.519
_diffrn_reflns_theta_max         51.519
_diffrn_reflns_theta_min         2.208
_exptl_absorpt_coefficient_mu    2.014
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_description       block
_exptl_crystal_F_000             5808
_refine_diff_density_max         1.073
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3477
_refine_ls_number_reflns         35365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0689
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1625P)^2^+2.8863P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.2186
_reflns_Friedel_coverage         0.000
_reflns_number_gt                29414
_reflns_number_total             35365
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc05506a2.cif
_cod_data_source_block           20180913-3
_cod_database_code               7124027
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              3531