#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:12:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180381 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/50/7205053.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_7205053
loop_
_publ_author_name
'Yang, En-Cui'
'Feng, Yan'
'Liu, Zhong-Yi'
'Liu, Tian-Yu'
'Zhao, Xiao-Jun'
_publ_section_title
;
 Diverse mixed-ligand metal complexes with in situ generated
 5-(pyrazinyl)tetrazolate chelating-bridging ligand: in situ synthesis,
 crystal structures, magnetic and luminescent properties
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              230
_journal_paper_doi               10.1039/c000586j
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C5 H7 Br Cd N6 O2'
_chemical_formula_weight         375.48
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.093(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4195(11)
_cell_length_b                   13.9422(19)
_cell_length_c                   9.9089(14)
_cell_measurement_reflns_used    4420
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      2.53
_cell_volume                     1021.0(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4950
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    6.043
_exptl_absorpt_correction_T_max  0.4093
_exptl_absorpt_correction_T_min  0.3499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    2.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.112
_refine_diff_density_min         -1.292
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0334P)²+13.9276P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                1670
_reflns_number_total             1760
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C000586J.TXT
_cod_data_source_block           90814b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7205053
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.38624(13) 0.50092(7) -0.18930(10) 0.0520(3) Uani 1 1 d . . .
Cd1 Cd 0.28527(7) 0.54631(3) 0.06864(6) 0.02732(19) Uani 1 1 d . . .
O1 O 0.1907(7) 0.5863(4) 0.2841(5) 0.0348(12) Uani 1 1 d . . .
H1A H 0.1724 0.5471 0.3471 0.052 Uiso 1 1 d R . .
H1B H 0.2739 0.6237 0.3168 0.052 Uiso 1 1 d R . .
N1 N 0.0198(7) 0.6215(4) -0.0273(6) 0.0236(12) Uani 1 1 d . . .
N2 N -0.1463(7) 0.6005(4) -0.0806(6) 0.0265(12) Uani 1 1 d . . .
N3 N -0.2327(8) 0.6806(4) -0.1190(6) 0.0292(13) Uani 1 1 d . . .
N4 N -0.1232(8) 0.7544(4) -0.0919(6) 0.0276(13) Uani 1 1 d . . .
N5 N 0.3364(8) 0.7158(4) 0.0587(6) 0.0247(12) Uani 1 1 d . . .
N6 N 0.3502(10) 0.9145(5) 0.0691(7) 0.0392(16) Uani 1 1 d . . .
C1 C 0.0303(9) 0.7168(5) -0.0358(7) 0.0232(14) Uani 1 1 d . . .
C2 C 0.1938(10) 0.7692(5) 0.0159(7) 0.0252(14) Uani 1 1 d . . .
C3 C 0.4891(10) 0.7615(6) 0.1024(8) 0.0321(16) Uani 1 1 d . . .
H3 H 0.5919 0.7262 0.1308 0.039 Uiso 1 1 calc R . .
C4 C 0.4960(11) 0.8602(6) 0.1059(8) 0.0378(18) Uani 1 1 d . . .
H4 H 0.6047 0.8902 0.1347 0.045 Uiso 1 1 calc R . .
C5 C 0.2014(11) 0.8684(5) 0.0233(8) 0.0362(17) Uani 1 1 d . . .
H5 H 0.0985 0.9036 -0.0048 0.043 Uiso 1 1 calc R . .
O2 O 0.3924(10) 0.7623(6) 0.7504(8) 0.0638(19) Uani 1 1 d . . .
H2A H 0.4803 0.7316 0.7907 0.096 Uiso 1 1 d R . .
H2B H 0.4180 0.8120 0.7061 0.096 Uiso 1 1 d 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'
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
_geom_angle_publ_flag
Cd1 Br1 Cd1 87.42(3) 3_665 . ?
N2 Cd1 N1 93.11(19) 3_565 . ?
N2 Cd1 O1 89.6(2) 3_565 . ?
N1 Cd1 O1 87.44(19) . . ?
N2 Cd1 N5 162.4(2) 3_565 . ?
N1 Cd1 N5 70.99(19) . . ?
O1 Cd1 N5 82.29(19) . . ?
N2 Cd1 Br1 98.72(14) 3_565 3_665 ?
N1 Cd1 Br1 167.68(14) . 3_665 ?
O1 Cd1 Br1 89.21(13) . 3_665 ?
N5 Cd1 Br1 96.82(14) . 3_665 ?
N2 Cd1 Br1 90.19(15) 3_565 . ?
N1 Cd1 Br1 90.80(14) . . ?
O1 Cd1 Br1 178.21(13) . . ?
N5 Cd1 Br1 97.42(14) . . ?
Br1 Cd1 Br1 92.58(3) 3_665 . ?
Cd1 O1 H1A 126.1 . . ?
Cd1 O1 H1B 103.0 . . ?
H1A O1 H1B 105.8 . . ?
N2 N1 C1 104.6(5) . . ?
N2 N1 Cd1 140.7(4) . . ?
C1 N1 Cd1 114.6(4) . . ?
N3 N2 N1 109.6(5) . . ?
N3 N2 Cd1 123.8(4) . 3_565 ?
N1 N2 Cd1 125.5(4) . 3_565 ?
N4 N3 N2 108.9(5) . . ?
N3 N4 C1 105.5(6) . . ?
C2 N5 C3 117.5(6) . . ?
C2 N5 Cd1 116.1(4) . . ?
C3 N5 Cd1 126.1(5) . . ?
C5 N6 C4 116.5(7) . . ?
N4 C1 N1 111.4(6) . . ?
N4 C1 C2 127.0(6) . . ?
N1 C1 C2 121.6(6) . . ?
N5 C2 C5 120.9(7) . . ?
N5 C2 C1 116.2(6) . . ?
C5 C2 C1 122.9(7) . . ?
N5 C3 C4 120.8(7) . . ?
N5 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
N6 C4 C3 121.9(7) . . ?
N6 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
N6 C5 C2 122.2(8) . . ?
N6 C5 H5 118.9 . . ?
C2 C5 H5 118.9 . . ?
H2A O2 H2B 117.1 . . ?
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 Cd1 2.6992(11) 3_665 ?
Br1 Cd1 2.7990(12) . ?
Cd1 N2 2.300(6) 3_565 ?
Cd1 N1 2.356(5) . ?
Cd1 O1 2.372(5) . ?
Cd1 N5 2.396(6) . ?
Cd1 Br1 2.6992(11) 3_665 ?
O1 H1A 0.8500 . ?
O1 H1B 0.8503 . ?
N1 N2 1.329(8) . ?
N1 C1 1.334(8) . ?
N2 N3 1.327(8) . ?
N2 Cd1 2.300(6) 3_565 ?
N3 N4 1.323(8) . ?
N4 C1 1.330(9) . ?
N5 C2 1.332(9) . ?
N5 C3 1.338(9) . ?
N6 C5 1.322(11) . ?
N6 C4 1.344(11) . ?
C1 C2 1.468(10) . ?
C2 C5 1.385(10) . ?
C3 C4 1.377(11) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
O2 H2A 0.8501 . ?
O2 H2B 0.8500 . ?
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
Cd1 Br1 Cd1 N2 -98.74(14) 3_665 . . 3_565 ?
Cd1 Br1 Cd1 N1 168.15(14) 3_665 . . . ?
Cd1 Br1 Cd1 O1 178(100) 3_665 . . . ?
Cd1 Br1 Cd1 N5 97.22(14) 3_665 . . . ?
Cd1 Br1 Cd1 Br1 0.0 3_665 . . 3_665 ?
N2 Cd1 N1 N2 -10.2(8) 3_565 . . . ?
O1 Cd1 N1 N2 -99.6(7) . . . . ?
N5 Cd1 N1 N2 177.6(7) . . . . ?
Br1 Cd1 N1 N2 -174.0(4) 3_665 . . . ?
Br1 Cd1 N1 N2 80.1(7) . . . . ?
N2 Cd1 N1 C1 170.9(5) 3_565 . . . ?
O1 Cd1 N1 C1 81.5(5) . . . . ?
N5 Cd1 N1 C1 -1.3(5) . . . . ?
Br1 Cd1 N1 C1 7.1(10) 3_665 . . . ?
Br1 Cd1 N1 C1 -98.8(5) . . . . ?
C1 N1 N2 N3 -0.3(7) . . . . ?
Cd1 N1 N2 N3 -179.3(5) . . . . ?
C1 N1 N2 Cd1 -168.5(5) . . . 3_565 ?
Cd1 N1 N2 Cd1 12.5(10) . . . 3_565 ?
N1 N2 N3 N4 0.4(8) . . . . ?
Cd1 N2 N3 N4 168.8(4) 3_565 . . . ?
N2 N3 N4 C1 -0.3(8) . . . . ?
N2 Cd1 N5 C2 -21.8(10) 3_565 . . . ?
N1 Cd1 N5 C2 4.8(5) . . . . ?
O1 Cd1 N5 C2 -85.1(5) . . . . ?
Br1 Cd1 N5 C2 -173.4(5) 3_665 . . . ?
Br1 Cd1 N5 C2 93.1(5) . . . . ?
N2 Cd1 N5 C3 152.3(7) 3_565 . . . ?
N1 Cd1 N5 C3 178.9(6) . . . . ?
O1 Cd1 N5 C3 88.9(6) . . . . ?
Br1 Cd1 N5 C3 0.7(6) 3_665 . . . ?
Br1 Cd1 N5 C3 -92.8(6) . . . . ?
N3 N4 C1 N1 0.1(8) . . . . ?
N3 N4 C1 C2 -178.2(7) . . . . ?
N2 N1 C1 N4 0.2(8) . . . . ?
Cd1 N1 C1 N4 179.4(4) . . . . ?
N2 N1 C1 C2 178.6(6) . . . . ?
Cd1 N1 C1 C2 -2.2(8) . . . . ?
C3 N5 C2 C5 -3.3(10) . . . . ?
Cd1 N5 C2 C5 171.3(6) . . . . ?
C3 N5 C2 C1 177.9(6) . . . . ?
Cd1 N5 C2 C1 -7.5(8) . . . . ?
N4 C1 C2 N5 -175.2(7) . . . . ?
N1 C1 C2 N5 6.7(10) . . . . ?
N4 C1 C2 C5 6.1(11) . . . . ?
N1 C1 C2 C5 -172.1(7) . . . . ?
C2 N5 C3 C4 1.6(11) . . . . ?
Cd1 N5 C3 C4 -172.4(6) . . . . ?
C5 N6 C4 C3 -2.9(12) . . . . ?
N5 C3 C4 N6 1.6(12) . . . . ?
C4 N6 C5 C2 1.2(12) . . . . ?
N5 C2 C5 N6 1.9(12) . . . . ?
C1 C2 C5 N6 -179.4(7) . . . . ?
