Alternating [ML2(MeOH)2] and [ML2(EtOH)2] layers in low-temperature ferromagnets [ML2(MeOH)2][ML2(EtOH)2] (M = CoII, NiII or CoII0.5NiII0.5)
Ovcharenko, Victor; Fursova, Elena; Letyagin, Gleb; Morozov, Vitaly; Bogomyakov, Artem; Romanenko, Galina; CrystEngComm 25 (2023) 6194–6203; doi:10.1039/D3CE00912B

data_7247648
_publ_section_title
;
 Alternating [ML2(MeOH)2] and [ML2(EtOH)2] layers in low-temperature
 ferromagnets [ML2(MeOH)2][ML2(EtOH)2] (M = CoII, NiII or CoII0.5NiII0.5)
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              6194
_journal_page_last               6203
_journal_paper_doi               10.1039/D3CE00912B
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C23 H36 Co0.5 F6 N4 Ni0.5 O6'
_chemical_formula_weight         637.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc2bjd4f
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-22 deposited with the CCDC.	2023-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.036(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.333(4)
_cell_length_b                   15.836(3)
_cell_length_c                   11.701(2)
_cell_measurement_reflns_used    2665
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.98
_cell_measurement_theta_min      2.39
_cell_volume                     2940.9(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.973
_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  0.1127
_diffrn_reflns_av_unetI/netI     0.1503
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            27870
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.494
_diffrn_reflns_theta_min         2.182
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_T_max  0.2917
_exptl_absorpt_correction_T_min  0.2479
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            light_brown
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       block
_exptl_crystal_F_000             1326
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.837
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         7261
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.838
_refine_ls_R_factor_all          0.1951
_refine_ls_R_factor_gt           0.0592
_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^)+(0.0890P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1958
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2475
_reflns_number_total             7261
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00912b1.cif
_cod_data_source_block           z44s
_cod_depositor_comments
'Adding full bibliography for 7247645--7247650.cif.'
_cod_original_cell_volume        2940.8(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C23 H36 Co0.50 F6 N4 Ni0.50 O6'
_cod_database_code               7247648
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              98618