The role of alkali metal cations in the construction of heterometallic NiII polymeric cyclopropane-1,1-dicarboxylates
Zorina-Tikhonova, Ekaterina N.; Matiukhina, Anna K.; Korlyukov, Alexander A.; Goloveshkin, Alexander S.; Babeshkin, Konstantin A.; Efimov, Nikolay N.; Alexandrov, Eugeny V.; Kiskin, Mikhail A.; Eremenko, Igor L.; CrystEngComm 27 (2025) 3352–3361; doi:10.1039/D4CE01319K

data_7250202
_publ_section_title
;
 The role of alkali metal cations in the construction of heterometallic
 NiII polymeric cyclopropane-1,1-dicarboxylates
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              3352
_journal_page_last               3361
_journal_paper_doi               10.1039/D4CE01319K
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C10 H20 Na2 Ni O14, 4(H2 O)'
_chemical_formula_sum            'C10 H28 Na2 Ni O18'
_chemical_formula_weight         541.01
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2025-03-07
_audit_creation_method
;
Olex2 1.5
(compiled 2025.02.27 svn.r83f5de2 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-03-21 deposited with the CCDC.	2025-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                81.350(2)
_cell_angle_beta                 87.308(2)
_cell_angle_gamma                83.679(2)
_cell_formula_units_Z            1
_cell_length_a                   5.5034(7)
_cell_length_b                   8.4085(11)
_cell_length_c                   11.8303(15)
_cell_measurement_reflns_used    5299
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.61
_cell_measurement_theta_min      2.46
_cell_volume                     537.68(12)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2, (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7283
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.624
_diffrn_reflns_theta_min         1.742
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.027
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1426 before and 0.0399 after correction. The Ratio of minimum to maximum transmission is 0.6535. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            'light green'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_description       plate
_exptl_crystal_F_000             282
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.286
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       0.011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         3254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0213P)^2^+1.5200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1092
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3109
_reflns_number_total             3254
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01319k2.cif
_cod_data_source_block           zk4332
_cod_depositor_comments
'Adding full bibliography for 7250200--7250203.cif.'
_cod_database_code               7250202
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.870
_shelx_estimated_absorpt_t_min   0.715
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB), O5W(H5WA,H5WB)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B)
;
_shelx_res_checksum              64377
_olex2_submission_special_instructions 'No special instructions were received'