Structure, phase transition and properties of the one-dimensional antiferromagnet Cu(2,6-dimethylpyrazine)Br2
Ding, Fei; Yang, Chuanlu; Gong, Xiangnan; Zheng, Hui; Zhou, Xiaoyu; Li, Lingli; Zhang, Lichun; Wang, Dehua; Pan, Bingying; RSC Advances 11 (2021) 22565–22570; doi:10.1039/D1RA02318G

data_7243108
_publ_section_title
;
 Structure, phase transition and properties of the one-dimensional
 antiferromagnet Cu(2,6-dimethylpyrazine)Br2
;
_journal_issue                   37
_journal_name_full               'RSC Advances'
_journal_page_first              22565
_journal_page_last               22570
_journal_paper_doi               10.1039/D1RA02318G
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C6 H8 Br2 Cu N2'
_chemical_formula_weight         331.50
_chemical_name_systematic        (2,,6-dimethylpyrazine)CuBr2
_space_group_crystal_system      orthorhombic
_space_group_IT_number           59
_space_group_name_Hall           '-P 2ab 2a'
_space_group_name_H-M_alt        'P m m n :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-14 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.3552(9)
_cell_length_b                   8.5782(11)
_cell_length_c                   6.6959(7)
_cell_measurement_reflns_used    1915
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      33.871
_cell_measurement_theta_min      3.404
_cell_volume                     479.91(9)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON II'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8216
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         38.866
_diffrn_reflns_theta_min         3.404
_exptl_absorpt_coefficient_mu    10.541
_exptl_absorpt_correction_T_max  0.7476
_exptl_absorpt_correction_T_min  0.3419
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.294
_exptl_crystal_description       block
_exptl_crystal_F_000             314
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.388
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         1468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0299P)^2^+0.6840P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.1028
_reflns_Friedel_coverage         0.000
_reflns_number_gt                807
_reflns_number_total             1468
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra02318g2.cif
_cod_data_source_block           Pnmn_a
_cod_original_sg_symbol_H-M      'P m m n'
_cod_database_code               7243108
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.419
_shelx_estimated_absorpt_t_max   0.419
_shelx_res_checksum              36636