Supramolecular chemistry of two new bis(1,2,3-triazolyl)pyridine macrocycles: metal complexation, self-assembly and anion binding.
David, Arthur H. G.; Goodwin, Rosemary J.; White, Nicholas G.; Dalton transactions (Cambridge, England : 2003) 52 (2023) 1902–1912; doi:10.1039/d2dt03985k

data_7712184
_publ_section_title
;
 Supramolecular chemistry of two new bis(1,2,3-triazolyl)pyridine
 macrocycles: metal complexation, self-assembly and anion binding.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1902
_journal_page_last               1912
_journal_paper_doi               10.1039/d2dt03985k
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C38 H43 N9 O9 Zn'
_chemical_formula_sum            'C38 H43 N9 O9 Zn'
_chemical_formula_weight         835.18
_chemical_melting_point          synthesized
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-08-11
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Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-12-08 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.88(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.835(3)
_cell_length_b                   26.283(5)
_cell_length_c                   17.570(4)
_cell_measurement_reflns_used    66965
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.723
_cell_measurement_theta_min      1.470
_cell_volume                     5929(3)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Dectris Eiger 16M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_source         'MX2 Beamline Australian Synchrotron'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            66965
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.723
_diffrn_reflns_theta_max         24.723
_diffrn_reflns_theta_min         1.470
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_description       plate
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'Re-crystallisation from solvent: Methanol/dichloromethane/diethyl ether'
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_refine_ls_hydrogen_treatment    constr
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_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^)+(0.1000P)^2^+28.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3436
_refine_ls_wR_factor_ref         0.3509
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7390
_reflns_number_total             10091
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03985k4.cif
_cod_data_source_block           Zn_8
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'None' was changed
to 'none' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7712183--7712190.cif.
;
_cod_original_cell_volume        5929(2)
_cod_database_code               7712184
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C15-C16
 1.4 with sigma of 0.01
 C16-C17
 1.4 with sigma of 0.01
 C17-C18
 1.4 with sigma of 0.01
 C18-C19
 1.4 with sigma of 0.01
 C19-C20
 1.4 with sigma of 0.01
 C20-C15
 1.4 with sigma of 0.01
 C27-C28
 1.4 with sigma of 0.01
 C28-C29
 1.4 with sigma of 0.01
 C29-C30
 1.4 with sigma of 0.01
 C30-C31
 1.4 with sigma of 0.01
 C31-C32
 1.4 with sigma of 0.01
 C32-C27
 1.4 with sigma of 0.01
 C39-C40
 1.4 with sigma of 0.01
 C40-C41
 1.4 with sigma of 0.01
 C41-C42
 1.4 with sigma of 0.01
 C42-C43
 1.4 with sigma of 0.01
 C43-C44
 1.4 with sigma of 0.01
 C44-C39
 1.4 with sigma of 0.01
 C29-C34
 1.5 with sigma of 0.01
 C27-C26
 1.5 with sigma of 0.01
 C23-C22
 1.52 with sigma of 0.01
 C36-C37
 1.52 with sigma of 0.01
 C13-C12
 1.52 with sigma of 0.01
 C46-C47
 1.52 with sigma of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C22(H22A,H22B), C23(H23A,H23B), C36(H36A,
 H36B), C37(H37A,H37B), C46(H46A,H46B), C47(H47A,H47B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C16(H16), C17(H17), C19(H19), C20(H20),
 C28(H28), C30(H30), C31(H31), C32(H32), C40(H40), C41(H41), C43(H43), C44(H44),
  C51(H51), N24(H24), N35(H35)
3.c X=CH2 refined with riding coordinates:
 O61(H61A,H61B), O81(H81A,H81B)
3.d Idealised Me refined as rotating group:
 C72(H72A,H72B,H72C)
3.e Idealised tetrahedral OH refined as rotating group:
 O71(H71)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              66094
_shelx_fab_checksum              64347
_olex2_submission_special_instructions 'No special instructions were received'