A cobalt(ii) coordination polymer with 6-aminonicotinate and 1,2-bis(4-pyridyl)ethane as a new electrochemical sensor for determination of dopamine
Kukovec, Boris-Marko; Rončević, Ivana Škugor; Vladislavić, Nives; Chatterjee, Nabanita; Sokol, Vesna; Oliver, Clive L.; New Journal of Chemistry 47 (2023) 15701–15710; doi:10.1039/D3NJ02486E

data_7062617
_publ_section_title
;
 A cobalt(ii) coordination polymer with 6-aminonicotinate and
 1,2-bis(4-pyridyl)ethane as a new electrochemical sensor for
 determination of dopamine
;
_journal_issue                   33
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15701
_journal_page_last               15710
_journal_paper_doi               10.1039/D3NJ02486E
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C30 H41 Co N7 O11'
_chemical_formula_weight         734.63
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-05-10 deposited with the CCDC.	2023-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.5700(18)
_cell_length_b                   10.3975(11)
_cell_length_c                   16.1785(18)
_cell_measurement_reflns_used    9832
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.347
_cell_volume                     3460.2(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       '\f-scan and \w-scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            49858
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         1.959
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       prism
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.067
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Flack x determined using 2570 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         6095
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0083P)^2^+3.6860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0674
_reflns_Friedel_coverage         0.923
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                5839
_reflns_number_total             6095
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj02486e2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7062617.cif.'
_cod_database_code               7062617
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              95318
_shelx_hkl_checksum              61727