A rare example of a double metamagnetic transition leading to 2D and 3D long-range order in the two-dimensional pyrazine- and azido-bridged cobalt(II) compound [Co(pyz)(N3)2]
Setifi, Zouaoui; Setifi, Fatima; Benmansour Souilamas, Samia; Liu, Xiangyu; Mague, Joel T.; Gomez Garcia, Carlos J.; Konieczny, Piotr; Reedijk, Jan; Dalton Transactions  (2022) –; doi:10.1039/D2DT00294A

data_7709761
_publ_section_title
;
 A rare example of a double metamagnetic transition leading to 2D and 3D
 long-range order in the two-dimensional pyrazine- and azido-bridged
 cobalt(II) compound [Co(pyz)(N3)2]
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00294A
_journal_year                    2022
_chemical_formula_moiety         'C4 H4 Co N8'
_chemical_formula_sum            'C4 H4 Co N8'
_chemical_formula_weight         223.08
_chemical_name_systematic
;
catena-[bis(\m-azido)(\m-pyrazine)cobalt (II)]~n~
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2022-01-04 deposited with the CCDC.	2022-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1297(7)
_cell_length_b                   7.1034(3)
_cell_length_c                   6.6093(2)
_cell_measurement_reflns_used    2014
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.552
_cell_measurement_theta_min      5.849
_cell_volume                     710.32(5)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2016)'
_computing_data_collection       '<i>APEX3</i> (Bruker, 2016)'
_computing_data_reduction        '<i>SAINT</i>  (Bruker, 2016)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg & Putz, 2012)'
_computing_publication_material  '<i>SHELXTL</i> (Bruker, 2016)'
_computing_structure_refinement
'<i>SHELXL-2018/1</i> (Sheldrick, 2015<i>b</i>)'
_computing_structure_solution    '<i>SHELXT 2014/5</i> (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2600
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        72.500
_diffrn_reflns_theta_max         72.530
_diffrn_reflns_theta_min         5.849
_diffrn_source                   'INCOATEC I\mS micro--focus source'
_exptl_absorpt_coefficient_mu    18.666
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_correction_T_min  0.23
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '<i>SADABS</i> (Krause <i>et al.</i>, 2015)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.086
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.131
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.020
_exptl_transmission_factor_max   0.426
_exptl_transmission_factor_min   0.137
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0353
_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^)+(0.0636P)^2^+0.4126P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0923
_reflns_Friedel_coverage         0.000
_reflns_number_gt                360
_reflns_number_total             398
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00294a2.cif
_cod_data_source_block           jtm965a_Cmcm_a
_cod_database_code               7709761
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.194
_shelx_estimated_absorpt_t_max   0.707
_shelx_res_checksum              90173