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#$Date: 2021-06-26 08:04:03 +0300 (Sat, 26 Jun 2021) $
#$Revision: 266713 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/31/7243108.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_7243108
loop_
_publ_author_name
'Ding, Fei'
'Yang, Chuanlu'
'Gong, Xiangnan'
'Zheng, Hui'
'Zhou, Xiaoyu'
'Li, Lingli'
'Zhang, Lichun'
'Wang, Dehua'
'Pan, Bingying'
_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       'ω and φ 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/[σ²(Fo²)+(0.0299P)²+0.6840P] where P=(Fo²+2Fc²)/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 > 2σ(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_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.
;
_shelx_estimated_absorpt_t_min   0.419
_shelx_estimated_absorpt_t_max   0.419
_shelx_res_file
;
TITL Pnmn_a.res in Pmmn
    Pnmn_a.res
    created by SHELXL-2018/3 at 19:43:43 on 10-Nov-2020
CELL  0.71073   8.3552   8.5782   6.6959   90.000   90.000   90.000
ZERR   2.000   0.0009   0.0011   0.0007    0.000    0.000    0.000
LATT 1
SYMM 1/2-X, 1/2-Y, Z
SYMM -X, 1/2+Y, -Z
SYMM 1/2+X, -Y, -Z
SFAC C  H  Br Cu N
UNIT 12  16  4  2  4
L.S. 10
ACTA
BOND
FMAP 2
PLAN 5
size 0.1 0.1 0.1
WGHT    0.029900    0.684000
FVAR       0.69031
RESI 1 M001
RESI 0
TEMP 27
MOLE 2
C1    1    0.250000    0.615156    0.498952    10.50000    0.05282    0.02841 =
         0.02128   -0.00006    0.00000    0.00000
C2    1    0.250000    0.617024    0.290801    10.50000    0.05843    0.03371 =
         0.02074   -0.00531    0.00000    0.00000
AFIX  43
H2    2    0.250000    0.523204    0.221201    10.50000   -1.20000
AFIX   0
C3    1    0.250000    0.465231    0.611825    10.50000    0.12141    0.03208 =
         0.03242    0.00388    0.00000    0.00000
AFIX  33
H3A   2    0.250000    0.379612    0.519500    10.50000   -1.50000
H3B   2    0.343814    0.459799    0.694308    10.50000   -1.50000
H3C   2    0.156186    0.459799    0.694308    10.50000   -1.50000
AFIX   0
BR1   3    0.535004    0.750000    0.896207    10.50000    0.03571    0.07634 =
         0.04382    0.00000    0.00242    0.00000
CU1   4    0.250000    0.750000    0.895255    10.25000    0.03416    0.03739 =
         0.01443    0.00000    0.00000    0.00000
N1    5    0.250000    0.750000    0.599347    10.25000    0.03992    0.02942 =
         0.01703    0.00000    0.00000    0.00000
N2    5    0.250000    0.750000    0.190407    10.25000    0.03679    0.04172 =
         0.01723    0.00000    0.00000    0.00000
HKLF 4




REM  Pnmn_a.res in Pmmn
REM wR2 = 0.102845, GooF = S = 1.02265, Restrained GooF = 1.02265 for all data
REM R1 = 0.039484 for 807 Fo > 4sig(Fo) and 0.099209 for all 1468 data
REM 37 parameters refined using 0 restraints

END

WGHT      0.0307      0.7147

REM Highest difference peak  1.388,  deepest hole -0.973,  1-sigma level  0.142
Q1    1   0.4975  0.8206  0.8774  11.00000  0.05    1.39
Q2    1   0.2500  0.7500  0.0571  10.25000  0.05    0.66
Q3    1   0.5245  0.7500  1.0352  10.50000  0.05    0.50
Q4    1   0.5012  0.7500  0.9745  10.50000  0.05    0.49
Q5    1   0.7068  0.7500  1.0569  10.50000  0.05    0.45
;
_shelx_res_checksum              36636
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z'
'x+1/2, -y, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z'
'-x-1/2, y, z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.250000 0.6152(4) 0.4990(5) 0.0342(8) Uani 1 2 d S T P . .
C2 C 0.250000 0.6170(5) 0.2908(5) 0.0376(9) Uani 1 2 d S T P . .
H2 H 0.250000 0.523204 0.221201 0.045 Uiso 1 2 calc R U P . .
C3 C 0.250000 0.4652(6) 0.6118(6) 0.0620(16) Uani 1 2 d S T P . .
H3A H 0.250000 0.379612 0.519500 0.093 Uiso 1 2 calc R U P . .
H3B H 0.343814 0.459799 0.694308 0.093 Uiso 0.5 1 calc R U P . .
H3C H 0.156186 0.459799 0.694308 0.093 Uiso 0.5 1 calc R U P . .
Br1 Br 0.53500(6) 0.750000 0.89621(7) 0.05196(18) Uani 1 2 d S T P . .
Cu1 Cu 0.250000 0.750000 0.89525(8) 0.02866(15) Uani 1 4 d S T P . .
N1 N 0.250000 0.750000 0.5993(6) 0.0288(8) Uani 1 4 d S T P . .
N2 N 0.250000 0.750000 0.1904(6) 0.0319(9) Uani 1 4 d S T P . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.053(2) 0.0284(18) 0.0213(13) -0.0001(13) 0.000 0.000
C2 0.058(3) 0.034(2) 0.0207(13) -0.0053(14) 0.000 0.000
C3 0.121(5) 0.032(2) 0.0324(19) 0.0039(18) 0.000 0.000
Br1 0.0357(3) 0.0763(4) 0.0438(3) 0.000 0.00242(19) 0.000
Cu1 0.0342(3) 0.0374(4) 0.0144(2) 0.000 0.000 0.000
N1 0.040(2) 0.029(2) 0.0170(14) 0.000 0.000 0.000
N2 0.037(2) 0.042(3) 0.0172(15) 0.000 0.000 0.000
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
_geom_angle_publ_flag
N1 C1 C2 119.5(3) . . ?
N1 C1 C3 119.4(3) . . ?
C2 C1 C3 121.1(4) . . ?
N2 C2 C1 121.2(4) . . ?
N2 Cu1 N1 180.0 1_556 . ?
N2 Cu1 Br1 89.847(18) 1_556 2_565 ?
N1 Cu1 Br1 90.153(18) . 2_565 ?
N2 Cu1 Br1 89.847(18) 1_556 . ?
N1 Cu1 Br1 90.153(18) . . ?
Br1 Cu1 Br1 179.69(4) 2_565 . ?
C1 N1 C1 119.7(4) 2_565 . ?
C1 N1 Cu1 120.2(2) 2_565 . ?
C1 N1 Cu1 120.2(2) . . ?
C2 N2 C2 119.0(4) 2_565 . ?
C2 N2 Cu1 120.5(2) 2_565 1_554 ?
C2 N2 Cu1 120.5(2) . 1_554 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.338(4) . ?
C1 C2 1.394(5) . ?
C1 C3 1.492(6) . ?
C2 N2 1.324(4) . ?
Br1 Cu1 2.3813(5) . ?
Cu1 N2 1.976(4) 1_556 ?
Cu1 N1 1.981(4) . ?
