An Ni-based coordination polymer with a bamboo-like crystal structure.
Li, Yi; Xie, Wang; Lin, Chen; Acta crystallographica. Section E, Crystallographic communications 81 (2025) 377–380; doi:10.1107/S2056989025002993

data_2023469
_publ_section_title
;
 An Ni-based coordination polymer with a bamboo-like crystal structure.
;
_journal_coeditor_code           NX2022
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              377
_journal_page_last               380
_journal_paper_doi               10.1107/S2056989025002993
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac
'[Ni2 (C30 H10 N2 O12) (C12 H8 N6 S1)2 (H2 O1)4], 2(C3 H7 N O), H2 O'
_chemical_formula_moiety         'C54 H34 N14 Ni2 O16 S2, 2(C3 H7 N O), H2 O'
_chemical_formula_sum            'C60 H50 N16 Ni2 O19 S2'
_chemical_formula_weight         1480.70
_chemical_name_systematic
Poly[tetraaquabis[4,7-bis(1<i>H</i>-pyrazol-4-yl)benzo[<i>c</i>][1,2,5]thiadiazole][\m~4~-5,5'-(1,3,6,8-tetraoxo-1,3,6,8-tetrahydrobenzo[<i>lmn</i>][3,8]phenanthroline-2,7-diyl)diisophthalato]dinickel(II)]
_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
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                81.511(3)
_cell_angle_beta                 75.790(3)
_cell_angle_gamma                75.920(3)
_cell_formula_units_Z            1
_cell_length_a                   9.5384(4)
_cell_length_b                   10.1543(4)
_cell_length_c                   16.2521(8)
_cell_measurement_reflns_used    7699
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      68.133
_cell_measurement_theta_min      4.509
_cell_volume                     1473.62(11)
_computing_cell_refinement
;
SAINT V8.40B (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
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SAINT V8.40B (Bruker, 2016)
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_computing_molecular_graphics
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Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
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Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
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_computing_structure_refinement
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<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
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<i>olex2.solve</i> 1.5 (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 7.4
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker PHOTON-II area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_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            24224
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.605
_diffrn_reflns_theta_min         2.817
_exptl_absorpt_coefficient_mu    2.269
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            'dull greenish green'
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             762
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.463
_refine_diff_density_min         -1.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         5414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0764
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1781P)^2^+0.7895P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2316
_refine_ls_wR_factor_ref         0.2474
_reflns_number_gt                4005
_reflns_number_total             5414
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nx2022.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023469.cif.'
_cod_original_cell_volume        1473.62(12)
_cod_database_code               2023469
_shelx_estimated_absorpt_t_min   0.713
_shelx_estimated_absorpt_t_max   0.788
_shelx_hkl_checksum              36373
_shelx_res_checksum              2450