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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/1/54/81/1548113.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_1548113
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 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.442(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.9043(2)
_cell_length_b                   7.7180(5)
_cell_length_c                   20.6142(14)
_cell_measurement_reflns_used    2209
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.1480
_cell_measurement_theta_min      4.7350
_cell_volume                     620.61(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0189
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            3352
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         4.759
_exptl_absorpt_coefficient_mu    8.192
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39753
_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    2.485
_exptl_crystal_description       prism
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.755
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       0.0199(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.377
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1092
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.376
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0384
_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)+8.8929P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.0993
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1037
_reflns_number_total             1092
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            lq5009.cif
_cod_data_source_block           2
_cod_database_code               1548113
_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.5000 0.5000 0.0235(3) Uani 1 2 d S . P
Br1 Br 0.9797(2) 0.70635(12) 0.44844(5) 0.0284(3) Uani 1 1 d . . .
N1 N 0.4485(19) 0.3163(9) 0.4029(4) 0.0255(16) Uani 1 1 d . . .
N2 N 0.264(2) 0.0816(10) 0.3088(4) 0.0295(18) Uani 1 1 d D . .
H21 H 0.18(2) 0.011(11) 0.280(4) 0.035 Uiso 1 1 d D U .
O1 O -0.012(2) 0.2915(9) 0.2513(4) 0.054(2) Uani 1 1 d . . .
C1 C 0.277(2) 0.3649(12) 0.3508(4) 0.030(2) Uani 1 1 d . . .
H1 H 0.2235 0.4818 0.3464 0.036 Uiso 1 1 calc R U .
C2 C 0.165(3) 0.2491(12) 0.2990(5) 0.032(2) Uani 1 1 d . . .
C3 C 0.446(3) 0.0290(12) 0.3623(4) 0.030(2) Uani 1 1 d . . .
H3 H 0.5085 -0.0867 0.3668 0.036 Uiso 1 1 calc R U .
C4 C 0.538(2) 0.1450(12) 0.4098(5) 0.031(2) Uani 1 1 d . . .
H4 H 0.6614 0.1081 0.4469 0.038 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'
Cd Cd -0.8075 1.2024 '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'
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_666 .
N1 Cd1 Br1 86.94(18) 3_666 .
N1 Cd1 Br1 93.06(18) . .
N1 Cd1 Br1 93.06(18) 3_666 3_666
N1 Cd1 Br1 86.94(18) . 3_666
Br1 Cd1 Br1 180.0 . 3_666
N1 Cd1 Br1 90.81(17) 3_666 1_455
N1 Cd1 Br1 89.19(17) . 1_455
Br1 Cd1 Br1 91.12(3) . 1_455
Br1 Cd1 Br1 88.88(3) 3_666 1_455
N1 Cd1 Br1 89.19(17) 3_666 3_766
N1 Cd1 Br1 90.81(17) . 3_766
Br1 Cd1 Br1 88.88(3) . 3_766
Br1 Cd1 Br1 91.12(3) 3_666 3_766
Br1 Cd1 Br1 180.00(4) 1_455 3_766
Cd1 Br1 Cd1 91.12(3) . 1_655
C1 N1 C4 119.0(8) . .
C1 N1 Cd1 122.0(6) . .
C4 N1 Cd1 117.3(6) . .
C3 N2 C2 122.8(8) . .
C3 N2 H21 123(7) . .
C2 N2 H21 113(7) . .
N1 C1 C2 124.2(8) . .
N1 C1 H1 117.9 . .
C2 C1 H1 117.9 . .
O1 C2 N2 121.3(9) . .
O1 C2 C1 124.9(9) . .
N2 C2 C1 113.7(8) . .
N2 C3 C4 120.3(9) . .
N2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C3 C4 N1 119.9(9) . .
C3 C4 H4 120.1 . .
N1 C4 H4 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.455(7) 3_666
Cd1 N1 2.455(7) .
Cd1 Br1 2.7098(9) .
Cd1 Br1 2.7099(9) 3_666
Cd1 Br1 2.7585(9) 1_455
Cd1 Br1 2.7585(9) 3_766
Br1 Cd1 2.7585(9) 1_655
N1 C1 1.296(12) .
N1 C4 1.373(12) .
N2 C3 1.349(12) .
N2 C2 1.362(12) .
N2 H21 0.86(2) .
O1 C2 1.223(12) .
C1 C2 1.446(13) .
C1 H1 0.9300 .
C3 C4 1.364(13) .
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
N2 H21 O1 0.86(2) 1.92(5) 2.722(10) 155(10) 2_545
C1 H1 Br1 0.93 2.92 3.542(9) 125.9 1_455
C3 H3 Br1 0.93 2.92 3.659(9) 137.8 1_545
C4 H4 Br1 0.93 2.90 3.596(9) 132.6 3_766
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 C2 1.5(15)
Cd1 N1 C1 C2 -163.6(7)
C3 N2 C2 O1 -176.9(10)
C3 N2 C2 C1 0.9(14)
N1 C1 C2 O1 175.9(11)
N1 C1 C2 N2 -1.8(15)
C2 N2 C3 C4 0.3(15)
N2 C3 C4 N1 -0.7(15)
C1 N1 C4 C3 -0.2(14)
Cd1 N1 C4 C3 165.6(7)
