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_7247730
_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         'C48 H48 Co2 N4 O16'
_chemical_formula_sum            'C48 H48 Co2 N4 O16'
_chemical_formula_weight         1054.76
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-02-20
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_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            4
_cell_length_a                   12.994(3)
_cell_length_b                   18.489(4)
_cell_length_c                   20.221(4)
_cell_measurement_reflns_used    1305
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      2.62
_cell_volume                     4858.0(18)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0977
_diffrn_reflns_av_unetI/netI     0.1362
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29590
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.863
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1440 before and 0.0716 after correction.
The Ratio of minimum to maximum transmission is 0.8977.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_description       parallelograme
_exptl_crystal_F_000             2184
_exptl_crystal_preparation       'Magnetic properties,TGA'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.40(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         11108
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0675
_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^)+(0.0337P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1274
_reflns_Friedel_coverage         0.812
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                7046
_reflns_number_total             11108
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00813d2.cif
_cod_data_source_block           1_a
_cod_depositor_comments
'Adding full bibliography for 7247730--7247733.cif.'
_cod_original_cell_volume        4858.1(17)
_cod_database_code               7247730
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.992
_shelx_estimated_absorpt_t_min   0.928
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.60(2)
 0.40(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 O13-H13
 0.87 with sigma of 0.01
 O16-H16
 0.87 with sigma of 0.01
 C01X-H16
 1.911779 with sigma of 0.02
 Co1-H13
 2.719016 with sigma of 0.02
 Co2-H16
 2.742689 with sigma of 0.02
 C00W-H13
 1.937447 with sigma of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C22(H22), C36(H36), C34(H34), C29(H29), C30(H30), C26(H26), C27(H27),
 C37(H37), C15(H15A), C31(H31), C43(H43), C33(H33), C44(H44), C25(H25),
 C38(H38), C21(H21), C20(H20), C42(H42), C39(H39), C13(H13A), C24(H24), C9(H9),
 C14(H14A), C10(H10), C3(H3), C32(H32), C18(H18), C19(H19), C4(H4), C5(H5),
 C41(H41)
4.b Idealised Me refined as rotating group:
 C00W(H00A,H00B,H00C), C01A(H01A,H01B,H01C), C01Q(H01D,H01E,H01F), C01X(H01G,
 H01H,H01I)
4.c Idealised tetrahedral OH refined as rotating group:
 O14(H14), O15(H15)
;
_shelx_res_checksum              36165
_olex2_submission_special_instructions 'No special instructions were received'