#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:12:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180381 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/50/7205049.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_7205049
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            'C6 H5 Cd N6 O3'
_chemical_formula_weight         321.56
_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                 94.7880(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8768(5)
_cell_length_b                   13.1226(12)
_cell_length_c                   11.5664(11)
_cell_measurement_reflns_used    4473
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     888.88(14)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0142
_diffrn_reflns_av_sigmaI/netI    0.0134
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4389
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    2.460
_exptl_absorpt_correction_T_max  0.6136
_exptl_absorpt_correction_T_min  0.5783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    2.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0164
_refine_ls_R_factor_gt           0.0157
_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)+(0.0202P)²+0.9227P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0396
_refine_ls_wR_factor_ref         0.0400
_reflns_number_gt                1525
_reflns_number_total             1556
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C000586J.TXT
_cod_data_source_block           90430a
_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               7205049
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
Cd1 Cd 0.56817(3) 0.455348(12) 0.847191(13) 0.01795(7) Uani 1 1 d . . .
N1 N 0.6897(3) 0.30000(15) 0.91634(17) 0.0225(4) Uani 1 1 d . . .
O1 O 0.9646(3) 0.48847(13) 0.84915(13) 0.0233(4) Uani 1 1 d . . .
O2 O 1.2801(3) 0.47717(13) 0.96941(14) 0.0231(4) Uani 1 1 d . . .
O3W O 0.6388(3) 0.44017(13) 0.65401(15) 0.0312(4) Uani 1 1 d . . .
H3A H 0.5496 0.4059 0.6072 0.047 Uiso 1 1 d R . .
H3B H 0.7011 0.4925 0.6269 0.047 Uiso 1 1 d R . .
N2 N 0.8814(4) 0.27335(16) 0.98161(18) 0.0280(5) Uani 1 1 d . . .
N3 N 0.8872(4) 0.17406(16) 0.98878(18) 0.0278(5) Uani 1 1 d . . .
N4 N 0.7011(4) 0.13293(15) 0.92992(18) 0.0270(5) Uani 1 1 d . . .
N5 N 0.2885(3) 0.30051(15) 0.77341(16) 0.0220(4) Uani 1 1 d . . .
N6 N 0.0632(3) 0.11789(15) 0.71779(17) 0.0240(4) Uani 1 1 d . . .
C1 C 0.5852(4) 0.21301(18) 0.88680(19) 0.0204(5) Uani 1 1 d . . .
C2 C 0.3686(4) 0.21077(18) 0.81388(19) 0.0199(5) Uani 1 1 d . . .
C3 C 0.0919(4) 0.29764(19) 0.7066(2) 0.0259(5) Uani 1 1 d . . .
H3 H 0.0271 0.3585 0.6789 0.031 Uiso 1 1 calc R . .
C4 C -0.0184(4) 0.2069(2) 0.6776(2) 0.0264(5) Uani 1 1 d . . .
H4 H -0.1526 0.2082 0.6288 0.032 Uiso 1 1 calc R . .
C5 C 0.2551(4) 0.12042(18) 0.7878(2) 0.0241(5) Uani 1 1 d . . .
H5 H 0.3139 0.0600 0.8198 0.029 Uiso 1 1 calc R . .
C6 C 1.0685(4) 0.48996(17) 0.94653(19) 0.0182(5) Uani 1 1 d . . .
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'
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 Cd1 O2 96.89(7) . 1_455 ?
N1 Cd1 O3W 100.68(7) . . ?
O2 Cd1 O3W 143.14(6) 1_455 . ?
N1 Cd1 O1 83.21(6) . . ?
O2 Cd1 O1 137.85(6) 1_455 . ?
O3W Cd1 O1 76.68(6) . . ?
N1 Cd1 N6 177.86(7) . 2_556 ?
O2 Cd1 N6 81.18(6) 1_455 2_556 ?
O3W Cd1 N6 81.44(7) . 2_556 ?
O1 Cd1 N6 97.59(7) . 2_556 ?
N1 Cd1 O2 86.42(6) . 3_767 ?
O2 Cd1 O2 69.57(6) 1_455 3_767 ?
O3W Cd1 O2 143.26(6) . 3_767 ?
O1 Cd1 O2 68.37(5) . 3_767 ?
N6 Cd1 O2 92.03(6) 2_556 3_767 ?
C1 N1 N2 105.55(19) . . ?
C1 N1 Cd1 123.59(15) . . ?
N2 N1 Cd1 130.53(15) . . ?
C6 O1 Cd1 114.99(14) . . ?
C6 O2 Cd1 130.38(14) . 1_655 ?
C6 O2 Cd1 115.05(14) . 3_767 ?
Cd1 O2 Cd1 110.43(6) 1_655 3_767 ?
Cd1 O3W H3A 120.6 . . ?
Cd1 O3W H3B 113.8 . . ?
H3A O3W H3B 117.1 . . ?
N3 N2 N1 108.1(2) . . ?
N2 N3 N4 110.52(19) . . ?
C1 N4 N3 103.98(19) . . ?
C3 N5 C2 116.1(2) . . ?
C4 N6 C5 116.9(2) . . ?
C4 N6 Cd1 125.49(16) . 2_546 ?
C5 N6 Cd1 116.87(16) . 2_546 ?
N4 C1 N1 111.9(2) . . ?
N4 C1 C2 126.4(2) . . ?
N1 C1 C2 121.7(2) . . ?
N5 C2 C5 122.0(2) . . ?
N5 C2 C1 116.5(2) . . ?
C5 C2 C1 121.5(2) . . ?
N5 C3 C4 122.0(2) . . ?
N5 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
N6 C4 C3 121.5(2) . . ?
N6 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
N6 C5 C2 121.5(2) . . ?
N6 C5 H5 119.2 . . ?
C2 C5 H5 119.2 . . ?
O1 C6 O2 126.4(2) . . ?
O1 C6 C6 118.6(2) . 3_767 ?
O2 C6 C6 115.0(2) . 3_767 ?
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
Cd1 N1 2.283(2) . ?
Cd1 O2 2.3121(16) 1_455 ?
Cd1 O3W 2.3150(18) . ?
Cd1 O1 2.3682(16) . ?
Cd1 N6 2.369(2) 2_556 ?
Cd1 O2 2.4007(16) 3_767 ?
N1 C1 1.327(3) . ?
N1 N2 1.349(3) . ?
O1 C6 1.236(3) . ?
O2 C6 1.261(3) . ?
O2 Cd1 2.3121(16) 1_655 ?
O2 Cd1 2.4006(16) 3_767 ?
O3W H3A 0.8500 . ?
O3W H3B 0.8500 . ?
N2 N3 1.306(3) . ?
N3 N4 1.352(3) . ?
N4 C1 1.327(3) . ?
N5 C3 1.336(3) . ?
N5 C2 1.338(3) . ?
N6 C4 1.332(3) . ?
N6 C5 1.333(3) . ?
N6 Cd1 2.369(2) 2_546 ?
C1 C2 1.467(3) . ?
C2 C5 1.381(3) . ?
C3 C4 1.383(4) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C6 1.554(4) 3_767 ?
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
O2 Cd1 N1 C1 79.60(18) 1_455 . . . ?
O3W Cd1 N1 C1 -67.85(19) . . . . ?
O1 Cd1 N1 C1 -142.87(19) . . . . ?
N6 Cd1 N1 C1 105.0(18) 2_556 . . . ?
O2 Cd1 N1 C1 148.51(18) 3_767 . . . ?
O2 Cd1 N1 N2 -107.9(2) 1_455 . . . ?
O3W Cd1 N1 N2 104.6(2) . . . . ?
O1 Cd1 N1 N2 29.62(19) . . . . ?
N6 Cd1 N1 N2 -82.5(18) 2_556 . . . ?
O2 Cd1 N1 N2 -39.0(2) 3_767 . . . ?
N1 Cd1 O1 C6 -65.61(17) . . . . ?
O2 Cd1 O1 C6 27.2(2) 1_455 . . . ?
O3W Cd1 O1 C6 -168.32(17) . . . . ?
N6 Cd1 O1 C6 112.39(17) 2_556 . . . ?
O2 Cd1 O1 C6 23.22(16) 3_767 . . . ?
C1 N1 N2 N3 0.3(3) . . . . ?
Cd1 N1 N2 N3 -173.20(16) . . . . ?
N1 N2 N3 N4 -0.4(3) . . . . ?
N2 N3 N4 C1 0.4(3) . . . . ?
N3 N4 C1 N1 -0.2(3) . . . . ?
N3 N4 C1 C2 179.2(2) . . . . ?
N2 N1 C1 N4 -0.1(3) . . . . ?
Cd1 N1 C1 N4 174.01(15) . . . . ?
N2 N1 C1 C2 -179.5(2) . . . . ?
Cd1 N1 C1 C2 -5.4(3) . . . . ?
C3 N5 C2 C5 0.3(3) . . . . ?
C3 N5 C2 C1 179.7(2) . . . . ?
N4 C1 C2 N5 -175.7(2) . . . . ?
N1 C1 C2 N5 3.6(3) . . . . ?
N4 C1 C2 C5 3.7(4) . . . . ?
N1 C1 C2 C5 -177.0(2) . . . . ?
C2 N5 C3 C4 -2.3(3) . . . . ?
C5 N6 C4 C3 0.4(3) . . . . ?
Cd1 N6 C4 C3 -169.27(17) 2_546 . . . ?
N5 C3 C4 N6 2.0(4) . . . . ?
C4 N6 C5 C2 -2.4(3) . . . . ?
Cd1 N6 C5 C2 168.19(17) 2_546 . . . ?
N5 C2 C5 N6 2.1(4) . . . . ?
C1 C2 C5 N6 -177.2(2) . . . . ?
Cd1 O1 C6 O2 158.56(19) . . . . ?
Cd1 O1 C6 C6 -21.9(3) . . . 3_767 ?
Cd1 O2 C6 O1 4.0(4) 1_655 . . . ?
Cd1 O2 C6 O1 158.55(19) 3_767 . . . ?
Cd1 O2 C6 C6 -175.61(17) 1_655 . . 3_767 ?
Cd1 O2 C6 C6 -21.0(3) 3_767 . . 3_767 ?
