Realization of an excellent two-dimensional Heisenberg ferromagnetic system: the synthesis, structure, and thermodynamic properties of piperazinediium tetrabromocuprate
Pan, Bingying; Qiu, Jiaxi; Pan, Binglin; Gong, Xiangnan; Li, Shiyan; Xu, Yuliang; Kong, Xiangmu; Ding, Mingcui; Zhang, Lichun; Feng, Hu; Journal of Materials Chemistry C 7 (2019) 8813–; doi:10.1039/C9TC01878F

data_7237835
_publ_section_title
;
 Realization of an excellent two-dimensional Heisenberg ferromagnetic
 system: the synthesis, structure, and thermodynamic properties of
 piperazinediium tetrabromocuprate
;
_journal_issue                   29
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8813
_journal_paper_doi               10.1039/C9TC01878F
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'Br4 Cu, C4 H12 N2'
_chemical_formula_sum            'C4 H12 Br4 Cu N2'
_chemical_formula_weight         471.34
_chemical_name_systematic        'piperazinium tetrabromocuprate'
_chemical_properties_physical    Moisture-sensitive
_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   geom
_audit_creation_date             2019-03-06
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_audit_update_record
;
2019-04-08 deposited with the CCDC.	2019-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.126(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7447(4)
_cell_length_b                   7.8796(3)
_cell_length_c                   17.5823(8)
_cell_measurement_reflns_used    2005
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.7550
_cell_measurement_theta_min      3.9300
_cell_volume                     1388.54(11)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.6296
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            3704
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.441
_diffrn_reflns_theta_min         3.246
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    13.042
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41k (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.255
_exptl_crystal_description       block
_exptl_crystal_F_000             876
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         1653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0271
_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^)+(0.0293P)^2^+0.4586P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0641
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1393
_reflns_number_total             1653
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc01878f2.cif
_cod_data_source_block           20190306
_cod_database_code               7237835
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C2(H2A,H2B), C1(H1C,H1D)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'