#------------------------------------------------------------------------------
#$Date: 2019-11-24 16:51:55 +0200 (Sun, 24 Nov 2019) $
#$Revision: 238657 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/78/7237835.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7237835
loop_
_publ_author_name
'Pan, Bingying'
'Qiu, Jiaxi'
'Pan, Binglin'
'Gong, Xiangnan'
'Li, Shiyan'
'Xu, Yuliang'
'Kong, Xiangmu'
'Ding, Mingcui'
'Zhang, Lichun'
'Feng, Hu'
_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       'ω 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/[σ²(Fo²)+(0.0293P)²+0.4586P] where P=(Fo²+2Fc²)/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 > 2σ(I)'
_cod_data_source_file            c9tc01878f2.cif
_cod_data_source_block           20190306
_cod_database_code               7237835
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Br1 Br 0.20239(3) 0.27196(5) 0.25207(2) 0.03303(12) Uani 1 1 d . . .
Br2 Br 0.08052(3) 0.51795(5) 0.38407(2) 0.03931(13) Uani 1 1 d . . .
Cu1 Cu 0.0000 0.40331(8) 0.2500 0.03052(16) Uani 1 2 d S T P
N1 N 0.4091(3) 0.4983(3) 0.41756(17) 0.0324(7) Uani 1 1 d . . .
H1A H 0.4653 0.4911 0.3909 0.039 Uiso 1 1 calc R . .
H1B H 0.3264 0.5008 0.3809 0.039 Uiso 1 1 calc R . .
C2 C 0.4353(3) 0.6565(4) 0.4660(2) 0.0321(8) Uani 1 1 d . . .
H2A H 0.3709 0.6680 0.4927 0.038 Uiso 1 1 calc R . .
H2B H 0.4257 0.7533 0.4303 0.038 Uiso 1 1 calc R . .
C1 C 0.4250(3) 0.3465(4) 0.4705(2) 0.0315(8) Uani 1 1 d . . .
H1C H 0.4095 0.2443 0.4377 0.038 Uiso 1 1 calc R . .
H1D H 0.3602 0.3502 0.4972 0.038 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Br1 Cu1 Br1 128.84(3) . 2
Br2 Cu1 Br1 100.547(13) . 2
Br2 Cu1 Br1 98.343(12) . .
Br2 Cu1 Br1 100.548(13) 2 .
Br2 Cu1 Br1 98.343(13) 2 2
Br2 Cu1 Br2 135.34(3) . 2
H1A N1 H1B 108.0 . .
C2 N1 H1A 109.4 . .
C2 N1 H1B 109.4 . .
C2 N1 C1 111.2(3) . .
C1 N1 H1A 109.4 . .
C1 N1 H1B 109.4 . .
N1 C2 H2A 109.6 . .
N1 C2 H2B 109.6 . .
N1 C2 C1 110.1(3) . 5_666
H2A C2 H2B 108.2 . .
C1 C2 H2A 109.6 5_666 .
C1 C2 H2B 109.6 5_666 .
N1 C1 C2 109.5(3) . 5_666
N1 C1 H1C 109.8 . .
N1 C1 H1D 109.8 . .
C2 C1 H1C 109.8 5_666 .
C2 C1 H1D 109.8 5_666 .
H1C C1 H1D 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Cu1 2.3968(4) .
Br2 Cu1 2.3771(4) .
Cu1 Br1 2.3968(4) 2
Cu1 Br2 2.3771(4) 2
N1 H1A 0.8900 .
N1 H1B 0.8900 .
N1 C2 1.479(4) .
N1 C1 1.487(4) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C2 C1 1.513(5) 5_666
C1 C2 1.513(5) 5_666
C1 H1C 0.9700 .
C1 H1D 0.9700 .
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 0.000 -0.055 0.250 68.8 19.9
2 0.000 0.055 0.750 68.8 20.8
3 0.500 0.445 0.250 68.8 19.9
4 0.500 0.555 0.750 68.8 20.8
