Synthesis and conformational structure of hydrazo-bridged homo calix[2]pyridine[2]triazines
Liang, Dong-Dong; Wang, Mei-Xiang; Organic Chemistry Frontiers 4 (2017) 1425–; doi:10.1039/C7QO00221A

data_1553773
_publ_section_title
;
 Synthesis and conformational structure of hydrazo-bridged homo
 calix[2]pyridine[2]triazines
;
_journal_issue                   7
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              1425
_journal_paper_doi               10.1039/C7QO00221A
_journal_volume                  4
_journal_year                    2017
_chemical_formula_sum            'C27 H41 N16 O3.5 S1.5'
_chemical_formula_weight         693.84
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-03-20 deposited with the CCDC.
2017-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                108.27(3)
_cell_angle_beta                 107.63(3)
_cell_angle_gamma                90.48(3)
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_cell_length_c                   20.590(4)
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_cell_measurement_temperature    173.15
_cell_measurement_theta_max      33.1658
_cell_measurement_theta_min      2.2003
_cell_volume                     4854(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173.1500
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0842
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
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_diffrn_reflns_point_group_measured_fraction_full 0.986
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_diffrn_reflns_theta_max         27.447
_diffrn_reflns_theta_min         1.085
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    0.129
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_exptl_absorpt_correction_T_min  0.7846
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.949
_exptl_crystal_description       Plate
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_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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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^)+(0.1914P)^2^+15.5939P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4104
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                15567
_reflns_number_total             21751
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7qo00221a2.cif
_cod_data_source_block           y_sq
_cod_depositor_comments
;

2022-03-31
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C54 H82 N32 O7 S3'
_cod_original_formula_weight         1387.69
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_cod_database_code               1553773
_shelxl_version_number           2013-2
_shelx_res_checksum              8185
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