Structures and magnetic studies of four new Ni(ii) coordination polymers built using symmetrical tetracarboxylate and N-donor linkers
Zhang, Xiaoyu; Qin, Tianrui; Liu, Yichen; An, Ning; Afzal, Mohd; Alarifi, Abdullah; Muddassir, Mohd.; Sakiyama, Hiroshi; Mohanty, Aurobinda; Dong, Xiuyan; New Journal of Chemistry 47 (2023) 21214–21224; doi:10.1039/D3NJ03643J

data_7062840
_publ_section_title
;
 Structures and magnetic studies of four new Ni(ii) coordination polymers
 built using symmetrical tetracarboxylate and N-donor linkers
;
_journal_issue                   46
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              21214
_journal_page_last               21224
_journal_paper_doi               10.1039/D3NJ03643J
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         '[Ni2 (H2O)2 (C10H10N4) (C18H8O8)], 2C2H3O2'
_chemical_formula_sum            'C32 H28 N4 Ni2 O14'
_chemical_formula_weight         810.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-18 deposited with the CCDC.	2023-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                110.763(1)
_cell_angle_beta                 90.633(2)
_cell_angle_gamma                112.746(2)
_cell_formula_units_Z            1
_cell_length_a                   8.0206(3)
_cell_length_b                   9.7574(3)
_cell_length_c                   13.0392(4)
_cell_measurement_reflns_used    9051
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      53.97
_cell_measurement_theta_min      4.50
_cell_volume                     866.89(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_number            3101
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.974
_diffrn_reflns_theta_min         4.497
_exptl_absorpt_coefficient_mu    6.352
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       prism
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.061
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3101
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0895
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0830P)^2^+12.1888P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2360
_refine_ls_wR_factor_ref         0.2412
_reflns_number_gt                2752
_reflns_number_total             3101
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj03643j2.cif
_cod_data_source_block           a_sq
_cod_depositor_comments
'Adding full bibliography for 7062838--7062841.cif.'
_cod_database_code               7062840
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.430
_shelx_estimated_absorpt_t_max   0.470
_shelx_res_checksum              49440
_shelx_fab_checksum              71797