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_7250201
_publ_section_title
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 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 H24 Cs2 Ni O16'
_chemical_formula_sum            'C10 H24 Cs2 Ni O16'
_chemical_formula_weight         724.82
_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             2025-02-03
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-03-21 deposited with the CCDC.	2025-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                114.6160(10)
_cell_angle_beta                 92.6790(10)
_cell_angle_gamma                101.051(2)
_cell_formula_units_Z            1
_cell_length_a                   5.2628(2)
_cell_length_b                   10.5543(4)
_cell_length_c                   10.7212(4)
_cell_measurement_reflns_used    4363
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      35.35
_cell_measurement_theta_min      2.28
_cell_volume                     525.98(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX II'
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7897
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.915
_diffrn_reflns_theta_min         2.182
_exptl_absorpt_coefficient_mu    4.407
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.4821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1138 before and 0.0424 after correction.
The Ratio of minimum to maximum transmission is 0.6453.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.288
_exptl_crystal_description       plank
_exptl_crystal_F_000             350
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       0.0559(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         4207
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      37.192
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0167P)^2^+0.3386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0673
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3636
_reflns_number_total             4207
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01319k2.cif
_cod_data_source_block           97
_cod_depositor_comments
'Adding full bibliography for 7250200--7250203.cif.'
_cod_original_cell_volume        525.98(3)
_cod_database_code               7250201
_shelxl_version_number           2014/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H1WB-O1W
 0.88 with sigma of 0.002
 O1W-H1WA
 0.88 with sigma of 0.002
 O3W-H3WB
 0.88 with sigma of 0.002
 O3W-H3WA
 0.88 with sigma of 0.002
 O2W-H2WB_$9
 0.88 with sigma of 0.002
 O2W-H2WA
 0.88 with sigma of 0.002
 O4W-H4WA
 0.88 with sigma of 0.002
 O4W-H4WB
 0.88 with sigma of 0.002
 H2WB-O2W
 0.88 with sigma of 0.002
3.a Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB)
3.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B)
;
_shelx_res_checksum              45735
_olex2_submission_special_instructions 'No special instructions were received'