Field-induced slow magnetic relaxation in two interpenetrated cobalt(II) metal-organic framework isomers
Wei, Xiao-Qin; Shao, Dong; Xue, Cai-Long; Qu, Xingyu; Chai, Jie; Li, Jianqing; Du, Yi-En; chen, yongqiang; CrystEngComm  (2020) –; doi:10.1039/D0CE00979B

data_7240898
_publ_section_title
;
 Field-induced slow magnetic relaxation in two interpenetrated cobalt(II)
 metal-organic framework isomers
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00979B
_journal_year                    2020
_chemical_formula_sum            'C16 H10 Co N4 O4'
_chemical_formula_weight         381.21
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-05 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8116(8)
_cell_length_b                   8.7686(4)
_cell_length_c                   14.8164(7)
_cell_measurement_reflns_used    7769
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      36.14
_cell_measurement_theta_min      2.70
_cell_volume                     1924.31(16)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'bruker D8 VENTURE PHOTONII'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32689
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.591
_diffrn_reflns_theta_min         2.323
_exptl_absorpt_coefficient_mu    0.916
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             772
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.845
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         9809
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.845
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1428
_reflns_Friedel_coverage         0.942
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                7270
_reflns_number_total             9809
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00979b2.cif
_cod_data_source_block           2
_cod_database_code               7240898
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              35070
_shelx_fab_checksum              29389