Interlayer interaction force-tuned magnetic responses in CoII-tetrazolate-carboxylate system from canted antiferromagnet to field-induced metamagnet
Ding, Bo; Liu, Zhong-Yi; Gong, Xin-JIng; Tang, Hui-Min; Wang, Xiu-Guang; Liu, Zheng-Yu; Dong, Hui-Ming; Liu, Jing; Yang, En-Cui; Dalton Transactions  (2023) –; doi:10.1039/D3DT02851H

data_7714367
_publ_section_title
;
 Interlayer interaction force-tuned magnetic responses in
 CoII-tetrazolate-carboxylate system from canted antiferromagnet to
 field-induced metamagnet
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02851H
_journal_year                    2023
_chemical_formula_moiety         'C11 H8 Co2 N4 O7, 2(H2 O)'
_chemical_formula_sum            'C11 H12 Co2 N4 O9'
_chemical_formula_weight         462.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2023-10-11
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-10-16 deposited with the CCDC.	2023-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.548(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.975(3)
_cell_length_b                   10.1639(12)
_cell_length_c                   12.9843(16)
_cell_measurement_reflns_used    4442
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      3.23
_cell_volume                     2947.7(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7244
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         1.824
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.314
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1343 before and 0.0488 after correction. The Ratio of minimum to maximum transmission is 0.8227. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.083
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2588
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0333
_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^)+(0.0225P)^2^+16.3026P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0810
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2362
_reflns_number_total             2588
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02851h2.cif
_cod_data_source_block           n120316d
_cod_original_cell_volume        2947.6(6)
_cod_database_code               7714367
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.769
_shelx_estimated_absorpt_t_min   0.694
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C10) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.005
Uanis(O9) \\sim Ueq, Uanis(O9') \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O10) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O9) = Uanis(O9')
3. Others
 Fixed Sof: H9A(0.5) H9B(0.5) O9'(0.25) H9'A(0.25) H9'B(0.25) O10(0.25)
 H10A(0.25) H10B(0.25)
4.a Riding coordinates:
 O7(H7A,H7B), O8(H8A,H8B), O9(H9A,H9B), O9'(H9'A,H9'B), O10(H10A,H10B)
4.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8)
4.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C)
;
_shelx_res_checksum              85377
_olex2_submission_special_instructions 'No special instructions were received'