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_7243109
_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
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                 102.982(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2576(5)
_cell_length_b                   8.3613(5)
_cell_length_c                   11.2178(5)
_cell_measurement_temperature    240(2)
_cell_volume                     937.52(8)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 0.361
_diffrn_measured_fraction_theta_max 0.375
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0786
_diffrn_reflns_Laue_measured_fraction_full 0.361
_diffrn_reflns_Laue_measured_fraction_max 0.375
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4262
_diffrn_reflns_point_group_measured_fraction_full 0.361
_diffrn_reflns_point_group_measured_fraction_max 0.375
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.191
_diffrn_reflns_theta_min         2.433
_exptl_absorpt_coefficient_mu    10.791
_exptl_crystal_density_diffrn    2.349
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.455
_refine_diff_density_min         -1.296
_refine_diff_density_rms         0.266
_refine_ls_extinction_coef       0.005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         4262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0551
_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^)+(0.0722P)^2^+0.8940P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1689
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2419
_reflns_number_total             4262
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra02318g2.cif
_cod_data_source_block           20200828LI_ZNZ4033_240K_0m_5
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7243109
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.412
_shelx_estimated_absorpt_t_max   0.412
_shelx_res_checksum              58907