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#$Date: 2017-11-18 08:27:06 +0200 (Sat, 18 Nov 2017) $
#$Revision: 203329 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/81/1548115.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1548115
loop_
_publ_author_name
'Daković, Marijana'
'Soldin, Željka'
'Kukovec, Boris-Marko'
'Kodrin, Ivan'
'Aakeröy, Christer B.'
'Baus, Nea'
'Rinkovec, Tamara'
_publ_section_title
;
 Building inorganic supramolecular architectures using principles adopted
 from the organic solid state
;
_journal_issue                   1
_journal_name_full               IUCrJ
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052252517015494
_journal_volume                  5
_journal_year                    2018
_chemical_formula_sum            'C8 H8 Br2 Cd N4 O2'
_chemical_formula_weight         464.40
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.712(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.8840(3)
_cell_length_b                   23.164(2)
_cell_length_c                   7.0359(8)
_cell_measurement_reflns_used    624
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.7580
_cell_measurement_theta_min      5.2550
_cell_volume                     631.68(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur2 diffractometer with Sapphire 3 CCD detector'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1940
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.991
_diffrn_reflns_theta_max         24.991
_diffrn_reflns_theta_min         4.562
_exptl_absorpt_coefficient_mu    8.049
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.442
_exptl_crystal_description       prism
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.667
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1108
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0445
_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)+(0.0454P)²+0.0985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1012
_reflns_Friedel_coverage         0.000
_reflns_number_gt                944
_reflns_number_total             1108
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            lq5009.cif
_cod_data_source_block           5
_cod_original_cell_volume        631.67(10)
_cod_database_code               1548115
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Cd1 Cd 0.5000 0.0000 0.5000 0.0271(3) Uani 1 2 d S . P
Br1 Br 0.97167(17) 0.04210(3) 0.25991(10) 0.0320(3) Uani 1 1 d . . .
N1 N 0.5145(14) 0.0909(2) 0.6653(8) 0.0295(14) Uani 1 1 d . . .
N2 N 0.5936(18) 0.1901(3) 0.6549(9) 0.0395(17) Uani 1 1 d D . .
H21 H 0.66(2) 0.217(2) 0.582(10) 0.047 Uiso 1 1 d D U .
O1 O 0.4491(19) 0.2520(3) 0.8883(8) 0.063(2) Uani 1 1 d . . .
C1 C 0.6072(19) 0.1375(3) 0.5807(11) 0.0321(17) Uani 1 1 d . . .
H1 H 0.6887 0.1340 0.4598 0.039 Uiso 1 1 calc R U .
C2 C 0.466(2) 0.2014(4) 0.8311(11) 0.039(2) Uani 1 1 d . . .
C3 C 0.367(2) 0.1500(3) 0.9250(11) 0.0365(19) Uani 1 1 d . . .
H3 H 0.2817 0.1524 1.0452 0.044 Uiso 1 1 calc R U .
C4 C 0.3964(19) 0.0988(3) 0.8429(10) 0.0353(18) Uani 1 1 d . . .
H4 H 0.3328 0.0663 0.9100 0.042 Uiso 1 1 calc R U .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Cd Cd -0.8075 1.2024 '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
N1 Cd1 N1 180.0 3_656 .
N1 Cd1 Br1 89.49(13) 3_656 3_656
N1 Cd1 Br1 90.51(13) . 3_656
N1 Cd1 Br1 90.51(13) 3_656 .
N1 Cd1 Br1 89.49(13) . .
Br1 Cd1 Br1 180.0 3_656 .
N1 Cd1 Br1 91.15(14) 3_656 1_455
N1 Cd1 Br1 88.85(14) . 1_455
Br1 Cd1 Br1 90.16(2) 3_656 1_455
Br1 Cd1 Br1 89.84(2) . 1_455
N1 Cd1 Br1 88.85(14) 3_656 3_756
N1 Cd1 Br1 91.15(14) . 3_756
Br1 Cd1 Br1 89.84(2) 3_656 3_756
Br1 Cd1 Br1 90.16(2) . 3_756
Br1 Cd1 Br1 180.00(3) 1_455 3_756
Cd1 Br1 Cd1 89.84(2) . 1_655
C1 N1 C4 115.2(6) . .
C1 N1 Cd1 120.4(4) . .
C4 N1 Cd1 124.0(5) . .
C1 N2 C2 123.4(6) . .
C1 N2 H21 114(5) . .
C2 N2 H21 123(5) . .
N1 C1 N2 124.4(6) . .
N1 C1 H1 117.8 . .
N2 C1 H1 117.8 . .
O1 C2 N2 119.8(7) . .
O1 C2 C3 128.0(7) . .
N2 C2 C3 112.2(7) . .
C4 C3 C2 120.8(6) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C3 C4 N1 124.0(7) . .
C3 C4 H4 118.0 . .
N1 C4 H4 118.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.404(6) 3_656
Cd1 N1 2.404(6) .
Cd1 Br1 2.7498(7) 3_656
Cd1 Br1 2.7498(7) .
Cd1 Br1 2.7507(8) 1_455
Cd1 Br1 2.7507(8) 3_756
Br1 Cd1 2.7508(8) 1_655
N1 C1 1.297(9) .
N1 C4 1.371(9) .
N2 C1 1.327(9) .
N2 C2 1.390(9) .
N2 H21 0.85(2) .
O1 C2 1.242(10) .
C1 H1 0.9300 .
C2 C3 1.427(10) .
C3 C4 1.327(10) .
C3 H3 0.9300 .
C4 H4 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1 Br1 0.93 2.81 3.521(7) 133.8 .
N2 H21 O1 0.85(2) 1.96(4) 2.750(8) 154(7) 4_665
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
C4 N1 C1 N2 0.0(12)
Cd1 N1 C1 N2 173.8(6)
C2 N2 C1 N1 -2.3(13)
C1 N2 C2 O1 -177.3(9)
C1 N2 C2 C3 2.7(12)
O1 C2 C3 C4 178.9(9)
N2 C2 C3 C4 -1.1(12)
C2 C3 C4 N1 -1.0(14)
C1 N1 C4 C3 1.6(12)
Cd1 N1 C4 C3 -171.9(6)
