Novel 1D coordination polymers built from acyclic cryptate containing bis(1H-1,2,4-triazole) ligands and featuring coordinated counteranions
El-Massaoudi, Mohamed; Radi, Smaail; Salhi, Amin; Mabkhot, Yahia N.; Al-Showiman, Salim S.; Ghabbour, Hazem A.; Adarsh, N. N.; Garcia, Yann; New Journal of Chemistry 42 (2018) 11324–; doi:10.1039/C8NJ00799C

data_7057459
_publ_section_title
;
 Novel 1D coordination polymers built from acyclic cryptate containing
 bis(1H-1,2,4-triazole) ligands and featuring coordinated counteranions
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11324
_journal_paper_doi               10.1039/C8NJ00799C
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C24 H40 Cu N14 O12'
_chemical_formula_weight         780.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-02-18 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.972(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_c                   8.8745(11)
_cell_measurement_reflns_used    1710
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.54
_cell_volume                     1849.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'MERCURY 3.1'
_computing_publication_material  'ORTEP 3v.2'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0962
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
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_diffrn_reflns_limit_k_max       18
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_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            26770
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
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_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.545
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_T_max  0.9156
_exptl_absorpt_correction_T_min  0.8215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       block
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_refine_diff_density_max         1.190
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         1702
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0780
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1309P)^2^+9.1358P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2202
_refine_ls_wR_factor_ref         0.2405
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1378
_reflns_number_total             1702
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj00799c2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7057458--7057459.cif.'
_cod_database_code               7057459
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_shelx_estimated_absorpt_t_min   0.820
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_exptl_absorpt_special_details   sadabs
_shelx_res_checksum              49202