Combination of Organic and Inorganic Cations in Synthesis of Transition Metal Nitrates: Preparation and Characterization of Canted Rectangular Ising Antiferromagnet (PyH)CsCo2(NO3)6
Vorobyova, Anna; Lyssenko, Konstantin; Chistyakov, Gregory; Morozov, Igor V.; Ovchenkov, Yevgeny; Vasilchikova, Tatyana M.; Koo, Hyun-Joo; Whangbo, Mike; Volkova, Olga S.; Vasiliev, Alexander; Dalton Transactions  (2023) –; doi:10.1039/D3DT03159D

data_7714436
_publ_section_title
;
 Combination of Organic and Inorganic Cations in Synthesis of Transition
 Metal Nitrates: Preparation and Characterization of Canted Rectangular
 Ising Antiferromagnet (PyH)CsCo2(NO3)6
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT03159D
_journal_year                    2023
_chemical_formula_moiety         'Ni2 Cs N6 O18, C5 H6 N'
_chemical_formula_sum            'C5 H6 Cs N7 Ni2 O18'
_chemical_formula_weight         702.50
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-08-28 deposited with the CCDC.	2023-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.632(3)
_cell_length_b                   11.859(4)
_cell_length_c                   18.173(4)
_cell_measurement_reflns_used    5791
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.43
_cell_measurement_theta_min      2.45
_cell_volume                     1860.3(10)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       '\f and \w shutterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17611
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.997
_diffrn_reflns_theta_min         2.051
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.064
_exptl_absorpt_correction_T_max  0.4983
_exptl_absorpt_correction_T_min  0.4018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.508
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       0.00138(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2581
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0220P)^2^+0.7844P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0588
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2266
_reflns_number_total             2581
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03159d2.cif
_cod_data_source_block           csni
_cod_original_cell_volume        1860.4(9)
_cod_database_code               7714436
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.366
_shelx_estimated_absorpt_t_max   0.482
_shelx_res_checksum              84487