Adaptable 2,5-bis((1,2,3-triazol-4-yl)methoxy)pyrazine ligands for the simple self-assembly of homoleptic 1D coordination polymers
Donaldson, Marryllyn E.; Dais, Tyson N.; Rowlands, Gareth J.; Matheson, Brodie E.; Plieger, Paul G.; CrystEngComm 26 (2024) 504–516; doi:10.1039/D3CE01143G

data_7247889
_publ_section_title
;
 Adaptable 2,5-bis((1,2,3-triazol-4-yl)methoxy)pyrazine ligands for the
 simple self-assembly of homoleptic 1D coordination polymers
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              504
_journal_page_last               516
_journal_paper_doi               10.1039/D3CE01143G
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C18 H22 Cu N8 O2, 2(Cl O4)'
_chemical_formula_sum            'C18 H22 Cl2 Cu N8 O10'
_chemical_formula_weight         644.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-10-13
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-10-14 deposited with the CCDC.	2023-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.803(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6542(7)
_cell_length_b                   15.3891(12)
_cell_length_c                   16.7669(16)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      72.50
_cell_measurement_theta_min      3.92
_cell_volume                     2468.0(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12040
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.235
_diffrn_reflns_theta_min         3.916
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.891
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1596 before and 0.0794 after correction.
The Ratio of minimum to maximum transmission is 0.7280.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_description       block
_exptl_crystal_F_000             1316
_exptl_crystal_recrystallization_method 'Et2O into MeCN/MeOH solution'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2221
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0691
_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^)+(0.0717P)^2^+19.3906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1728
_refine_ls_wR_factor_ref         0.1771
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1980
_reflns_number_total             2221
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce01143g2.cif
_cod_data_source_block           dt1_1a
_cod_depositor_comments
'Adding full bibliography for 7247889--7247898.cif.'
_cod_database_code               7247889
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.697
_shelx_estimated_absorpt_t_min   0.652
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C3-C2 \\sim C3A-C2A
 with sigma of 0.02
 C00I-C3 \\sim C00I-C3A
 with sigma of 0.04
 C00I-C2 \\sim C00I-C2A
 with sigma of 0.02
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C00I) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C3A)
\\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms
of 0.01
4. Others
 Fixed Sof: H00F(0.6) H00G(0.6) H00I(0.4) H00J(0.4) C3(0.6) H3A(0.6) H3B(0.6)
 C2(0.6) H2(0.6) C2A(0.4) H2A(0.4) C3A(0.4) H3AA(0.4) H3AB(0.4)
5.a Secondary CH2 refined with riding coordinates:
 C00E(H00A,H00C), C00G(H00D,H00E), C00I(H00F,H00G), C00I(H00I,H00J)
5.b Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00H(H00H), C2(H2), C2A(H2A)
5.c X=CH2 refined with riding coordinates:
 C3(H3A,H3B), C3A(H3AA,H3AB)
;
_shelx_res_checksum              42125
_olex2_submission_special_instructions 'No special instructions were received'