data_Zn2NBr
_audit_creation_date               2020-12-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number       '2017/1'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'Br N Zn2'
_chemical_formula_sum              'Br N Zn2'
_chemical_formula_weight           224.66
_chemical_absolute_configuration   ?
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'Br' 'Br' -0.2901 2.4595
 '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'
 'Zn' 'Zn' 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system        'orthorhombic'
_space_group_IT_number             33
_space_group_name_H-M_alt          'P n a 21'
_space_group_name_Hall             'P 2c -2n'
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'

_cell_length_a                     6.222(7)
_cell_length_b                     7.650(8)
_cell_length_c                     6.094(7)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       290.1(6)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      982
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        27.5010
_cell_measurement_theta_min        3.2743
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      29.979
_exptl_absorpt_correction_T_max    ?
_exptl_absorpt_correction_T_min    ?
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details     ?
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              ?
_exptl_crystal_density_diffrn      5.144
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         'Prism'
_exptl_crystal_F_000               408
_exptl_crystal_size_max            0.1000
_exptl_crystal_size_mid            0.1000
_exptl_crystal_size_min            0.1000
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0444
_diffrn_reflns_av_unetI/netI       0.0477
_diffrn_reflns_Laue_measured_fraction_full  0.979
_diffrn_reflns_Laue_measured_fraction_max  0.981
_diffrn_reflns_limit_h_max         8
_diffrn_reflns_limit_h_min         -7
_diffrn_reflns_limit_k_max         9
_diffrn_reflns_limit_k_min         -9
_diffrn_reflns_limit_l_max         7
_diffrn_reflns_limit_l_min         -7
_diffrn_reflns_number              2135
_diffrn_reflns_point_group_measured_fraction_full  0.987
_diffrn_reflns_point_group_measured_fraction_max  0.988
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           27.456
_diffrn_reflns_theta_min           4.222
_diffrn_ambient_temperature        293(2)
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.979
_diffrn_measured_fraction_theta_max  0.981
_diffrn_measurement_device_type    'Bruker P4'
_diffrn_measurement_method         'ω scans'
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_reflns_Friedel_coverage           0.844
_reflns_Friedel_fraction_full      0.996
_reflns_Friedel_fraction_max       0.997
_reflns_number_gt                  607
_reflns_number_total               642
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         ?
_computing_data_collection         ?
_computing_data_reduction          ?
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max           0.925
_refine_diff_density_min           -1.507
_refine_diff_density_rms           0.315
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack     0.45(5)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.016
_refine_ls_hydrogen_treatment      undef
_refine_ls_matrix_type             full
_refine_ls_number_parameters       38
_refine_ls_number_reflns           642
_refine_ls_number_restraints       1
_refine_ls_R_factor_all            0.0319
_refine_ls_R_factor_gt             0.0302
_refine_ls_restrained_S_all        1.015
_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)+(0.0366P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0660
_refine_ls_wR_factor_ref           0.0667
_refine_special_details
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.55(5)
 0.45(5)
;
_atom_sites_solution_hydrogens     .
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
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
 Br1 Br 0.41911(16) 0.37961(12) 0.37573(16) 0.0142(3) Uani 1 1 d . . . . .
 Zn1 Zn 0.63142(18) 0.68223(15) 0.3440(2) 0.0174(3) Uani 1 1 d . . . . .
 Zn2 Zn 0.4820(2) 0.96882(18) 0.6555(2) 0.0216(4) Uani 1 1 d . . . . .
 N1 N 0.4320(12) 0.8735(10) 0.3745(18) 0.0086(14) Uani 1 1 d . . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
 Br1 Zn1 2.672(3) . ?
 Br1 Zn1 2.910(3) 2_665 ?
 Br1 Zn2 2.915(3) 4_544 ?
 Zn1 Zn2 3.046(3) . ?
 Zn1 Zn2 3.126(3) 4_644 ?
 Zn1 Zn2 3.114(3) 3_565 ?
 Zn1 Zn2 2.990(3) 2_674 ?
 Zn1 N1 1.927(8) . ?
 Zn1 N1 1.927(8) 3_565 ?
 Zn2 Zn2 3.092(3) 2_674 ?
 Zn2 Zn2 3.092(3) 2_675 ?
 Zn2 N1 1.888(11) . ?
 Zn2 N1 1.876(10) 2_675 ?

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
 Zn1 Br1 Zn1 105.38(5) . 2_665 ?
 Zn1 Br1 Zn2 113.40(7) 2_665 4_544 ?
 Zn1 Br1 Zn2 100.78(7) . 4_544 ?
 Br1 Zn1 Br1 82.92(5) . 2_664 ?
 Br1 Zn1 Zn2 127.83(6) 2_664 3_565 ?
 Br1 Zn1 Zn2 115.31(8) . . ?
 Br1 Zn1 Zn2 88.89(8) . 3_565 ?
 Br1 Zn1 Zn2 68.77(6) 2_664 4_644 ?
 Br1 Zn1 Zn2 87.39(9) . 4_644 ?
 Br1 Zn1 Zn2 133.19(8) . 2_674 ?
 Br1 Zn1 Zn2 75.10(6) 2_664 2_674 ?
 Br1 Zn1 Zn2 134.06(6) 2_664 . ?
 Zn2 Zn1 Zn2 61.63(7) 2_674 . ?
 Zn2 Zn1 Zn2 59.42(7) 3_565 4_644 ?
 Zn2 Zn1 Zn2 147.14(5) . 4_644 ?
 Zn2 Zn1 Zn2 95.79(9) . 3_565 ?
 Zn2 Zn1 Zn2 120.44(8) 2_674 4_644 ?
 Zn2 Zn1 Zn2 136.94(6) 2_674 3_565 ?
 N1 Zn1 Br1 98.5(3) . 2_664 ?
 N1 Zn1 Br1 99.4(3) 3_565 2_664 ?
 N1 Zn1 Br1 106.3(2) 3_565 . ?
 N1 Zn1 Br1 109.4(2) . . ?
 N1 Zn1 Zn2 113.3(3) 3_565 . ?
 N1 Zn1 Zn2 37.6(3) . 2_674 ?
 N1 Zn1 Zn2 117.6(2) 3_565 2_674 ?
 N1 Zn1 Zn2 34.9(3) 3_565 3_565 ?
 N1 Zn1 Zn2 132.4(3) . 3_565 ?
 N1 Zn1 Zn2 36.6(3) . . ?
 N1 Zn1 Zn2 34.2(3) 3_565 4_644 ?
 N1 Zn1 Zn2 158.0(3) . 4_644 ?
 N1 Zn1 N1 141.6(3) 3_565 . ?
 Br1 Zn2 Zn1 66.05(8) 4 3_465 ?
 Br1 Zn2 Zn1 127.73(8) 4 4_655 ?
 Br1 Zn2 Zn1 112.33(7) 4 . ?
 Br1 Zn2 Zn1 80.22(6) 4 2_675 ?
 Br1 Zn2 Zn2 123.49(7) 4 2_674 ?
 Br1 Zn2 Zn2 69.17(7) 4 2_675 ?
 Zn1 Zn2 Zn1 163.11(7) 3_465 4_655 ?
 Zn1 Zn2 Zn1 111.73(7) . 4_655 ?
 Zn1 Zn2 Zn1 162.56(7) 2_675 . ?
 Zn1 Zn2 Zn1 113.58(6) 2_675 3_465 ?
 Zn1 Zn2 Zn1 64.32(7) . 3_465 ?
 Zn1 Zn2 Zn1 64.80(7) 2_675 4_655 ?
 Zn1 Zn2 Zn2 104.95(8) 2_675 2_674 ?
 Zn1 Zn2 Zn2 60.06(6) 2_675 2_675 ?
 Zn1 Zn2 Zn2 134.68(8) . 2_675 ?
 Zn1 Zn2 Zn2 58.31(7) . 2_674 ?
 Zn2 Zn2 Zn1 103.05(8) 2_674 4_655 ?
 Zn2 Zn2 Zn1 60.11(5) 2_675 4_655 ?
 Zn2 Zn2 Zn1 60.48(6) 2_674 3_465 ?
 Zn2 Zn2 Zn1 135.13(8) 2_675 3_465 ?
 Zn2 Zn2 Zn2 160.38(10) 2_674 2_675 ?
 N1 Zn2 Br1 100.7(2) . 4 ?
 N1 Zn2 Br1 93.9(3) 2_675 4 ?
 N1 Zn2 Zn1 150.7(2) 2_675 3_465 ?
 N1 Zn2 Zn1 37.5(2) . . ?
 N1 Zn2 Zn1 130.9(2) . 2_675 ?
 N1 Zn2 Zn1 145.0(2) 2_675 . ?
 N1 Zn2 Zn1 131.5(2) . 4_655 ?
 N1 Zn2 Zn1 35.3(2) 2_675 4_655 ?
 N1 Zn2 Zn1 38.8(2) 2_675 2_675 ?
 N1 Zn2 Zn1 35.7(2) . 3_465 ?
 N1 Zn2 Zn2 125.5(3) 2_675 2_674 ?
 N1 Zn2 Zn2 165.0(3) . 2_675 ?
 N1 Zn2 Zn2 34.9(3) 2_675 2_675 ?
 N1 Zn2 Zn2 34.6(3) . 2_674 ?
 N1 Zn2 N1 160.1(4) 2_675 . ?
 Zn1 N1 Zn1 116.6(4) 3_465 . ?
 Zn2 N1 Zn1 103.6(4) 2_674 . ?
 Zn2 N1 Zn1 105.9(4) . . ?
 Zn2 N1 Zn1 109.4(5) . 3_465 ?
 Zn2 N1 Zn1 110.5(5) 2_674 3_465 ?
 Zn2 N1 Zn2 110.5(4) 2_674 . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Br1 Zn2 N1 Zn1 13.6(4) 4 . . 3_465 ?
 Br1 Zn2 N1 Zn1 -112.8(3) 4 . . . ?
 Br1 Zn2 N1 Zn2 135.5(3) 4 . . 2_674 ?
 Zn1 Zn2 N1 Zn1 -163.44(16) 4_655 . . 3_465 ?
 Zn1 Zn2 N1 Zn1 160.87(16) 2_675 . . . ?
 Zn1 Zn2 N1 Zn1 -72.7(5) 2_675 . . 3_465 ?
 Zn1 Zn2 N1 Zn1 -126.5(6) 3_465 . . . ?
 Zn1 Zn2 N1 Zn1 70.1(5) 4_655 . . . ?
 Zn1 Zn2 N1 Zn1 126.5(6) . . . 3_465 ?
 Zn1 Zn2 N1 Zn2 49.2(5) 2_675 . . 2_674 ?
 Zn1 Zn2 N1 Zn2 121.9(6) 3_465 . . 2_674 ?
 Zn1 Zn2 N1 Zn2 -111.6(5) . . . 2_674 ?
 Zn1 Zn2 N1 Zn2 -41.5(5) 4_655 . . 2_674 ?
 Zn2 Zn2 N1 Zn1 111.6(5) 2_674 . . . ?
 Zn2 Zn2 N1 Zn1 -121.9(6) 2_674 . . 3_465 ?
 Zn2 Zn2 N1 Zn1 -66.4(10) 2_675 . . . ?
 Zn2 Zn2 N1 Zn1 60.1(11) 2_675 . . 3_465 ?
 Zn2 Zn2 N1 Zn2 -178.0(6) 2_675 . . 2_674 ?
 N1 Zn2 N1 Zn1 -123.0(4) 2_675 . . 3_465 ?
 N1 Zn2 N1 Zn1 110.5(4) 2_675 . . . ?
 N1 Zn2 N1 Zn2 -1.1(3) 2_675 . . 2_674 ?

_olex2_submission_special_instructions  'No special instructions were received'
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
 1 0.55(5)
 2 0.45(5)

