Solvent effect in the chemical design of coordination polymers of various topologies with Co2+ and Ni2+ ions and 2-furoate anions
Uvarova, Marina A.; Lutsenko, Irina A.; Babeshkin, Konstantin A.; Sokolov, Andrey V.; Alexandrov, Eugeny V.; Efimov, Nikolay N.; Shmelev, Maxim A.; Khoroshilov, Andrey V.; Eremenko, Igor L.; Kiskin, Mikhail A.; CrystEngComm 25 (2023) 6786–6795; doi:10.1039/D3CE00813D

data_7247733
_publ_section_title
;
 Solvent effect in the chemical design of coordination polymers of various
 topologies with Co2+ and Ni2+ ions and 2-furoate anions
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              6786
_journal_page_last               6795
_journal_paper_doi               10.1039/D3CE00813D
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C68 H52 N8 Ni2 O12, 0.5(C4 H6 N2)'
_chemical_formula_sum            'C70 H55 N9 Ni2 O12'
_chemical_formula_weight         1331.657
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_Int_Tables_number      56
_audit_creation_date             2022-03-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-05-26 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.4988(3)
_cell_length_b                   16.7826(4)
_cell_length_c                   18.4931(5)
_cell_measurement_reflns_used    9060
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.23
_cell_measurement_theta_min      2.29
_cell_volume                     3258.43(15)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.9783
_diffrn_measured_fraction_theta_max 0.9800
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.9783
_diffrn_reflns_Laue_measured_fraction_max 0.9800
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44439
_diffrn_reflns_point_group_measured_fraction_full 0.9783
_diffrn_reflns_point_group_measured_fraction_max 0.9800
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.20
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.3812
_exptl_absorpt_correction_T_min  0.3182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0961 before and 0.0527 after correction.
The Ratio of minimum to maximum transmission is 0.8347.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       prism
_exptl_crystal_F_000             1382.115
_exptl_crystal_preparation       'Magnetic properties,TGA'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.5746
_refine_diff_density_min         -0.4107
_refine_diff_density_rms         0.0818
_refine_ls_d_res_high            0.8107
_refine_ls_d_res_low             9.2465
_refine_ls_goodness_of_fit_ref   1.0700
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    44
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3140
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      1.0509
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0768P)^2^+4.2314P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1510
_refine_ls_wR_factor_ref         0.1651
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                2374
_reflns_number_total             3140
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3ce00813d2.cif
_cod_data_source_block           1_a_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7247730--7247733.cif.'
_cod_database_code               7247733
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C19, N3}
3. Restrained distances
 O2-C13 \\sim O2A-C13
 with sigma of 0.02
 C13-C14 \\sim C13-C14A
 with sigma of 0.02
 C14-O3 \\sim C14A-O3A
 with sigma of 0.02
 C14-C15 \\sim C14A-C15A
 with sigma of 0.02
 O3-C15 \\sim O3A-C15A
 with sigma of 0.04
 O3-C17 \\sim O3A-C17A
 with sigma of 0.02
 C17-C16 \\sim C17A-C16A
 with sigma of 0.02
 O3-C16 \\sim O3A-C16A
 with sigma of 0.04
 C15-C16 \\sim C15A-C16A
 with sigma of 0.02
 C17-C15 \\sim C17A-C15A
 with sigma of 0.04
 C13-O3 \\sim C13-O3A
 with sigma of 0.04
 C13-C15 \\sim C13-C15A
 with sigma of 0.04
 C14-C17 \\sim C14A-C17A
 with sigma of 0.04
 C14-C16 \\sim C14A-C16A
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Uanis(C17) \\sim Ueq, Uanis(C17A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C15) \\sim Ueq, Uanis(C15A) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C16A)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O2A) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O3) \\sim Ueq, Uanis(O3A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C14) \\sim Ueq, Uanis(C14A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3A) = Uanis(O3)
Uanis(C16) = Uanis(C16A)
Uanis(C15A) = Uanis(C15)
Uanis(C17A) = Uanis(C17)
Uanis(O2) = Uanis(O2A)
Uanis(C19) = Uanis(N3)
5. Others
 Sof(C15A)=Sof(H15A)=Sof(C14A)=Sof(O3A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=
 Sof(H17A)=Sof(O2A)=1-FVAR(1)
 Sof(O2)=Sof(C14)=Sof(O3)=Sof(C17)=Sof(H17)=Sof(C15)=Sof(H15)=Sof(C16)=
 Sof(H16)=FVAR(1)
 Fixed Sof: C18(0.25) N3(0.25) C19(0.25) H19a(0.25) H19b(0.25) H19c(0.25)
6.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C1(H1), C2(H2), C12(H12), C5(H5), C11(H11), C7(H7), C8(H8), C4(H4),
 C10(H10), C17(H17), C15(H15), C16(H16), C15A(H15A), C16A(H16A), C17A(H17A)
6.b Idealised Me refined as rotating group:
 C19(H19a,H19b,H19c)
;
_olex2_submission_special_instructions 'No special instructions were received'