Field-induced single-ion magnets exhibiting tri-axial anisotropy in a 1D Co(ii) coordination polymer with a rigid ligand 4,4′-(buta-1,3-diyne-1,4-diyl)dibenzoate
Matos, Catiúcia R. M. O.; Sarmiento, Charlie V.; C. Silva, Henrique; Ferreira, Glaucio B.; Guedes, Guilherme P.; Nunes, Wallace C.; Ronconi, Célia M.; Dalton Transactions  (2021) –; doi:10.1039/D1DT01961A

data_7708166
_publ_section_title
;
 Field-induced single-ion magnets exhibiting tri-axial anisotropy in a 1D
 Co(ii) coordination polymer with a rigid ligand
 4,4&#x2032;-(buta-1,3-diyne-1,4-diyl)dibenzoate
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_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT01961A
_journal_year                    2021
_chemical_formula_moiety         'C28 H20 Co N2 O5'
_chemical_formula_sum            'C28 H20 Co N2 O5'
_chemical_formula_weight         523.39
_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   mixed
_atom_sites_solution_primary     difmap
_audit_creation_date             2021-04-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
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2021-04-14 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.4240(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6551(3)
_cell_length_b                   17.7754(5)
_cell_length_c                   16.1528(5)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.68
_cell_measurement_theta_min      2.29
_cell_volume                     2417.18(13)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28501
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         2.292
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0938 before and 0.0489 after correction.
The Ratio of minimum to maximum transmission is 0.9229.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       block
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.313
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.162
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.0061(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4277
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0281
_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^)+(0.0246P)^2^+1.6586P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0688
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3774
_reflns_number_total             4277
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01961a2.cif
_cod_data_source_block           CoCP
_cod_database_code               7708166
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.888
_shelx_estimated_absorpt_t_min   0.799
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 Co1, O3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(O3) = Uanis(O4)
4.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C24(H24), C13(H13), C3(H3), C16(H16), C23(H23), C17(H17), C21(H21),
 C28(H28), C6(H6), C19(H19), C14(H14), C7(H7), C20(H20), C22(H22), C25(H25),
 C26(H26), C27(H27)
;
_shelx_res_checksum              977
_shelx_hkl_checksum              20359
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_funding_html
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;