#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/01/7200183.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_7200183
loop_
_publ_author_name
'Lin, Jiao-Min'
'Huang, Bei-Shu'
'Guan, Yang-Fan'
'Liu, Zhao-Qing'
'Wang, Dong-Yao'
'Dong, Wen'
_publ_section_title
;
 Syntheses, structures and properties of seven H2BTA coordinating 3-D
 metallic complexes containing 0-, 1-, 2-, and 3-D frameworks (H2BTA =
 bis(tetrazolyl)amine)
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              329
_journal_paper_doi               10.1039/b809415b
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C4 H6 Co N18 Na2 O2'
_chemical_formula_sum            'C4 H6 Co N18 Na2 O2'
_chemical_formula_weight         443.18
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 109.035(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.4760(12)
_cell_length_b                   9.4375(11)
_cell_length_c                   8.2912(10)
_cell_measurement_reflns_used    1624
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.539
_cell_measurement_theta_min      2.274
_cell_volume                     700.94(15)
_computing_cell_refinement       'SAINT (Bruker, 2001-2005)'
_computing_data_collection       'SMART (Bruker, 2001-2005) '
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2001-2005)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5593
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.344
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.1
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             442
_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.043
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.0038(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1586
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0245
_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)+(0.0317P)²+0.3461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0644
_reflns_number_gt                1436
_reflns_number_total             1586
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b809415b.txt
_cod_data_source_block           co5
_cod_original_sg_symbol_Hall     -p2ybc
_cod_original_sg_symbol_H-M      p21/c
_cod_database_code               7200183
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.0000 0.5000 0.0000 0.01200(12) Uani 1 2 d S . .
Na1 Na 0.38788(8) 0.30333(8) 0.05602(10) 0.0274(2) Uani 1 1 d . . .
N2 N 0.34476(16) 0.55692(16) 0.07674(19) 0.0206(3) Uani 1 1 d . . .
N1 N 0.21632(16) 0.59453(15) 0.10541(18) 0.0167(3) Uani 1 1 d . . .
N3 N 0.43696(17) 0.66282(18) 0.1135(2) 0.0267(4) Uani 1 1 d . . .
N4 N 0.37565(18) 0.77366(17) 0.1714(2) 0.0273(4) Uani 1 1 d . . .
C1 C 0.24183(19) 0.72671(18) 0.1646(2) 0.0173(3) Uani 1 1 d . . .
N7 N -0.16651(16) 0.62648(16) 0.23804(18) 0.0187(3) Uani 1 1 d . . .
N9 N -0.05481(16) 0.82528(15) 0.32887(18) 0.0168(3) Uani 1 1 d . . .
N8 N -0.17113(16) 0.74028(16) 0.32411(19) 0.0193(3) Uani 1 1 d . . .
C2 C 0.01766(18) 0.75648(17) 0.23973(19) 0.0148(3) Uani 1 1 d . . .
N6 N -0.04734(16) 0.63348(15) 0.18128(17) 0.0162(3) Uani 1 1 d . . .
N5 N 0.14308(18) 0.80875(16) 0.2128(2) 0.0227(3) Uani 1 1 d . . .
O2 O 0.3546(3) 0.0631(2) -0.0134(3) 0.0496(5) Uani 1 1 d . . .
H1 H 0.169(2) 0.890(3) 0.248(3) 0.030(6) Uiso 1 1 d . . .
H3 H 0.365(7) 0.015(5) 0.046(7) 0.12(2) Uiso 1 1 d . . .
H2 H 0.313(10) 0.037(8) -0.089(12) 0.26(5) Uiso 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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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
N6 Co1 N6 180.00(5) . 3_565 ?
N6 Co1 N9 87.14(5) . 4_575 ?
N6 Co1 N9 92.86(5) 3_565 4_575 ?
N6 Co1 N9 92.86(5) . 2_545 ?
N6 Co1 N9 87.14(5) 3_565 2_545 ?
N9 Co1 N9 180.00(5) 4_575 2_545 ?
N6 Co1 N1 81.88(5) . . ?
N6 Co1 N1 98.12(5) 3_565 . ?
N9 Co1 N1 86.69(5) 4_575 . ?
N9 Co1 N1 93.31(5) 2_545 . ?
N6 Co1 N1 98.12(5) . 3_565 ?
N6 Co1 N1 81.88(5) 3_565 3_565 ?
N9 Co1 N1 93.31(5) 4_575 3_565 ?
N9 Co1 N1 86.69(5) 2_545 3_565 ?
N1 Co1 N1 180.0 . 3_565 ?
O2 Na1 N2 162.97(8) . . ?
O2 Na1 N3 92.65(7) . 3_665 ?
N2 Na1 N3 94.05(6) . 3_665 ?
O2 Na1 N8 79.27(7) . 2_545 ?
N2 Na1 N8 91.49(5) . 2_545 ?
N3 Na1 N8 168.11(6) 3_665 2_545 ?
O2 Na1 N4 96.73(8) . 2_645 ?
N2 Na1 N4 99.16(6) . 2_645 ?
N3 Na1 N4 87.77(6) 3_665 2_645 ?
N8 Na1 N4 101.73(5) 2_545 2_645 ?
O2 Na1 N7 90.74(8) . 3_565 ?
N2 Na1 N7 74.19(5) . 3_565 ?
N3 Na1 N7 85.71(5) 3_665 3_565 ?
N8 Na1 N7 85.70(5) 2_545 3_565 ?
N4 Na1 N7 170.30(6) 2_645 3_565 ?
O2 Na1 N3 77.68(8) . 2_645 ?
N2 Na1 N3 115.01(6) . 2_645 ?
N3 Na1 N3 107.19(6) 3_665 2_645 ?
N8 Na1 N3 79.79(5) 2_545 2_645 ?
N4 Na1 N3 26.80(5) 2_645 2_645 ?
N7 Na1 N3 162.84(5) 3_565 2_645 ?
N3 N2 N1 109.28(14) . . ?
N3 N2 Na1 131.01(12) . . ?
N1 N2 Na1 116.57(11) . . ?
C1 N1 N2 104.08(14) . . ?
C1 N1 Co1 125.03(11) . . ?
N2 N1 Co1 127.66(11) . . ?
N2 N3 N4 110.10(14) . . ?
N2 N3 Na1 118.84(11) . 3_665 ?
N4 N3 Na1 122.34(12) . 3_665 ?
N2 N3 Na1 133.07(12) . 2_655 ?
N4 N3 Na1 60.73(10) . 2_655 ?
Na1 N3 Na1 100.60(6) 3_665 2_655 ?
C1 N4 N3 103.94(14) . . ?
C1 N4 Na1 127.39(12) . 2_655 ?
N3 N4 Na1 92.47(11) . 2_655 ?
N4 C1 N1 112.58(15) . . ?
N4 C1 N5 122.19(15) . . ?
N1 C1 N5 125.22(15) . . ?
N8 N7 N6 109.32(13) . . ?
N8 N7 Na1 97.84(10) . 3_565 ?
N6 N7 Na1 99.33(10) . 3_565 ?
C2 N9 N8 104.92(13) . . ?
C2 N9 Co1 133.71(11) . 2 ?
N8 N9 Co1 119.90(10) . 2 ?
N7 N8 N9 109.47(13) . . ?
N7 N8 Na1 124.50(11) . 2 ?
N9 N8 Na1 125.79(10) . 2 ?
N6 C2 N9 111.53(14) . . ?
N6 C2 N5 125.33(14) . . ?
N9 C2 N5 123.14(15) . . ?
C2 N6 N7 104.76(13) . . ?
C2 N6 Co1 126.72(11) . . ?
N7 N6 Co1 127.51(11) . . ?
C2 N5 C1 123.69(15) . . ?
C2 N5 H1 117.1(15) . . ?
C1 N5 H1 117.9(15) . . ?
Na1 O2 H3 121(5) . . ?
Na1 O2 H2 126(7) . . ?
H3 O2 H2 110(7) . . ?
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
Co1 N6 2.1183(14) . ?
Co1 N6 2.1183(14) 3_565 ?
Co1 N9 2.1263(14) 4_575 ?
Co1 N9 2.1263(14) 2_545 ?
Co1 N1 2.1432(14) . ?
Co1 N1 2.1432(14) 3_565 ?
Na1 O2 2.335(2) . ?
Na1 N2 2.4433(17) . ?
Na1 N3 2.5208(18) 3_665 ?
Na1 N8 2.6253(17) 2_545 ?
Na1 N4 2.6274(19) 2_645 ?
Na1 N7 2.7290(17) 3_565 ?
Na1 N3 3.0092(18) 2_645 ?
N2 N3 1.297(2) . ?
N2 N1 1.361(2) . ?
N1 C1 1.333(2) . ?
N3 N4 1.358(2) . ?
N3 Na1 2.5208(18) 3_665 ?
N3 Na1 3.0092(18) 2_655 ?
N4 C1 1.327(2) . ?
N4 Na1 2.6274(19) 2_655 ?
C1 N5 1.371(2) . ?
N7 N8 1.298(2) . ?
N7 N6 1.359(2) . ?
N7 Na1 2.7290(17) 3_565 ?
N9 C2 1.331(2) . ?
N9 N8 1.353(2) . ?
N9 Co1 2.1263(14) 2 ?
N8 Na1 2.6253(17) 2 ?
C2 N6 1.329(2) . ?
C2 N5 1.371(2) . ?
N5 H1 0.83(2) . ?
O2 H3 0.65(5) . ?
O2 H2 0.67(10) . ?
