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_7062841
_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         'C23 H18 N4 Ni O4, H2 O'
_chemical_formula_sum            'C23 H20 N4 Ni O5'
_chemical_formula_weight         491.14
_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_date             2023-07-15
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_audit_update_record
;
2023-07-18 deposited with the CCDC.	2023-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                70.905(6)
_cell_angle_beta                 73.353(6)
_cell_angle_gamma                80.145(6)
_cell_formula_units_Z            2
_cell_length_a                   8.1814(6)
_cell_length_b                   10.0230(7)
_cell_length_c                   14.0209(8)
_cell_measurement_reflns_used    3079
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.1570
_cell_measurement_theta_min      4.6650
_cell_volume                     1037.13(13)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1281
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w      4.00  40.00   1.00    1.00    --    0.00 -99.00 -30.00   36
  2  \w      7.00  42.00   1.00    1.00    --    0.00 -99.00-120.00   35
  3  \w    -25.00   5.00   1.00    1.00    --    0.00  77.00  30.00   30
  4  \w     35.00  70.00   1.00    1.00    --    0.00  77.00  30.00   35
  5  \w     34.00 123.00   1.00    1.00    --   54.63  57.00  30.00   89
  6  \w     26.00 111.00   1.00    1.00    --   54.63-125.00 -30.00   85
  7  \w     20.00  73.00   1.00    1.00    --   54.63 -57.00  30.00   53
  8  \w     -6.00  82.00   1.00    1.00    --   54.63   0.00-150.00   88
  9  \w     48.00  74.00   1.00    1.00    --   54.63  57.00 150.00   26
 10  \w    -14.00  36.00   1.00    1.00    --   54.63 -57.00-120.00   50
 11  \w     41.00  67.00   1.00    1.00    --   54.63  57.00   0.00   26
 12  \w     -3.00  55.00   1.00    1.00    --   54.63 -57.00 150.00   58
 13  \w    150.00 176.00   1.00    1.00    --  109.26  77.00-120.00   26
 14  \w     62.00  96.00   1.00    1.00    --  109.26 178.00 150.00   34
 15  \w     43.00  68.00   1.00    1.00    --  109.26-111.00  90.00   25
 16  \w     88.00 120.00   1.00    1.00    --  109.26  77.00-120.00   32
 17  \w     41.00 115.00   1.00    1.00    --  109.26 -77.00 -90.00   74
 18  \w     48.00 129.00   1.00    1.00    --  109.26 -50.00  90.00   81
 19  \w     37.00 111.00   1.00    1.00    --  109.26-111.00  60.00   74
 20  \w     38.00 111.00   1.00    1.00    --  109.26-111.00 -90.00   73
 21  \w     92.00 118.00   1.00    1.00    --  109.26  50.00-120.00   26
 22  \w    134.00 167.00   1.00    1.00    --  109.26  50.00-120.00   33
 23  \w    101.00 142.00   1.00    1.00    --  109.26 111.00  60.00   41
 24  \w     54.00 134.00   1.00    1.00    --  109.26 -37.00-120.00   80
 25  \w     38.00 173.00   1.00    1.00    --  109.26  12.00-150.00  135
 26  \w     38.00 135.00   1.00    1.00    --  109.26 -91.00  90.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1043773000
_diffrn_orient_matrix_UB_12      -0.1057126000
_diffrn_orient_matrix_UB_13      0.0956060000
_diffrn_orient_matrix_UB_21      0.1010237000
_diffrn_orient_matrix_UB_22      -0.1240442000
_diffrn_orient_matrix_UB_23      -0.0395587000
_diffrn_orient_matrix_UB_31      0.1334591000
_diffrn_orient_matrix_UB_32      -0.0094162000
_diffrn_orient_matrix_UB_33      0.0608035000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6388
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.228
_diffrn_reflns_theta_max         67.228
_diffrn_reflns_theta_min         3.443
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.746
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.089
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3685
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0818P)^2^+0.2866P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1404
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3111
_reflns_number_total             3685
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj03643j2.cif
_cod_data_source_block           exp_11065
_cod_depositor_comments
'Adding full bibliography for 7062838--7062841.cif.'
_cod_database_code               7062841
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.888
_shelx_estimated_absorpt_t_min   0.873
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H,H) groups
2. Restrained distances
 H5B-O4_$1
 2.35 with sigma of 0.005
3.a Riding coordinates:
 O5(H5A,H5B)
3.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C20(H20A,H20B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12), C15(H15),
 C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23)
;
_shelx_res_checksum              3918
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.308
_oxdiff_exptl_absorpt_empirical_full_min 0.834