#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:29:49 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180437 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/06/7210654.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_7210654
loop_
_publ_author_name
'Sun, Jia-Yin'
'Wang, Li'
'Zhang, Dao-Jun'
'Li, Da'
'Cao, Yu'
'Zhang, Li-Ying'
'Zeng, Shuang-Li'
'Pang, Guang-Sheng'
'Fan, Yong'
'Xu, Jia-Ning'
'Song, Tian-You'
_publ_section_title
;
 Construction of metal--organic coordination polymers derived from
 4-substituted tetrazole--benzoate ligands: synthesis, structure,
 luminescence, and magnetic behaviors
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              3402
_journal_paper_doi               10.1039/c2ce26793d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C8 H6 Co N4 O3'
_chemical_formula_sum            'C8 H6 Co N4 O3'
_chemical_formula_weight         265.10
_chemical_melting_point          ?
_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                 106.4340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0719(6)
_cell_length_b                   7.3729(4)
_cell_length_c                   10.1929(5)
_cell_measurement_reflns_used    6195
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      1.76
_cell_volume                     870.15(8)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_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  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6195
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.968
_exptl_absorpt_correction_T_max  0.675
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    2.024
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2170
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0240
_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)+(0.0308P)²+0.5046P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0624
_reflns_number_gt                1962
_reflns_number_total             2170
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26793d.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7210654
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
H7 H -0.402(2) 0.241(4) 0.437(3) 0.044(7) Uiso 1 1 d
H8 H -0.294(3) 0.246(4) 0.473(3) 0.045(8) Uiso 1 1 d
H4 H 0.0388(19) -0.025(3) 0.753(2) 0.021(5) Uiso 1 1 d
H3 H 0.230(2) 0.020(3) 0.864(2) 0.027(6) Uiso 1 1 d
H2 H -0.061(2) 0.323(3) 1.005(2) 0.033(6) Uiso 1 1 d
H1 H 0.1367(19) 0.361(3) 1.123(2) 0.031(6) Uiso 1 1 d
O3 O -0.34556(12) 0.2302(2) 0.50356(14) 0.0237(3) Uani 1 1 d
N3 N 0.49010(11) 0.35712(19) 1.13901(14) 0.0150(3) Uani 1 1 d
N2 N 0.47993(12) 0.2636(2) 1.24371(14) 0.0181(3) Uani 1 1 d
N1 N 0.37588(12) 0.1832(2) 1.21130(14) 0.0167(3) Uani 1 1 d
N4 N 0.39258(11) 0.34109(19) 1.03402(13) 0.0147(3) Uani 1 1 d
Co1 Co -0.348536(18) 0.01890(3) 0.64364(2) 0.01324(8) Uani 1 1 d
O1 O -0.17240(11) 0.00185(17) 0.68472(13) 0.0223(3) Uani 1 1 d
O2 O -0.23479(10) 0.18632(19) 0.81568(12) 0.0224(3) Uani 1 1 d
C3 C 0.05724(14) 0.0505(2) 0.82604(17) 0.0163(3) Uani 1 1 d
C1 C 0.20169(14) 0.1936(2) 1.00697(16) 0.0146(3) Uani 1 1 d
C7 C -0.15206(13) 0.1096(2) 0.78509(16) 0.0148(3) Uani 1 1 d
C5 C -0.00018(14) 0.2580(2) 0.97725(17) 0.0170(3) Uani 1 1 d
C6 C 0.11557(15) 0.2830(2) 1.04760(17) 0.0181(3) Uani 1 1 d
C4 C -0.02914(14) 0.1416(2) 0.86517(16) 0.0146(3) Uani 1 1 d
C8 C 0.32331(14) 0.2346(2) 1.08178(15) 0.0139(3) Uani 1 1 d
C2 C 0.17292(14) 0.0764(2) 0.89596(17) 0.0173(3) 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'
Co Co 0.3494 0.9721 '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
Co1 O3 H7 117.6(19) . .
Co1 O3 H8 123(2) . .
H7 O3 H8 103(3) . .
N2 N3 N4 109.78(13) . .
N2 N3 Co1 120.21(10) . 4_666
N4 N3 Co1 129.59(10) . 4_666
N3 N2 N1 109.25(12) . .
N2 N1 C8 105.41(13) . .
N2 N1 Co1 116.33(10) . 3_557
C8 N1 Co1 137.22(11) . 3_557
C8 N4 N3 104.92(12) . .
C8 N4 Co1 128.82(11) . 2_556
N3 N4 Co1 123.94(10) . 2_556
O1 Co1 O3 88.19(6) . .
O1 Co1 N3 156.21(5) . 4_465
O3 Co1 N3 81.96(6) . 4_465
O1 Co1 N4 97.35(5) . 2_546
O3 Co1 N4 85.93(5) . 2_546
N3 Co1 N4 103.44(5) 4_465 2_546
O1 Co1 N1 99.56(5) . 3_557
O3 Co1 N1 171.70(6) . 3_557
N3 Co1 N1 89.74(5) 4_465 3_557
N4 Co1 N1 95.96(5) 2_546 3_557
O1 Co1 O2 60.57(5) . .
O3 Co1 O2 89.94(5) . .
N3 Co1 O2 97.65(5) 4_465 .
N4 Co1 O2 157.70(5) 2_546 .
N1 Co1 O2 91.28(5) 3_557 .
C7 O1 Co1 94.56(10) . .
C7 O2 Co1 85.02(10) . .
C2 C3 C4 120.86(16) . .
C2 C3 H4 118.9(14) . .
C4 C3 H4 120.2(14) . .
C2 C1 C6 120.19(15) . .
C2 C1 C8 121.98(15) . .
C6 C1 C8 117.77(15) . .
O2 C7 O1 119.74(15) . .
O2 C7 C4 121.79(15) . .
O1 C7 C4 118.47(15) . .
C6 C5 C4 119.17(16) . .
C6 C5 H2 120.9(14) . .
C4 C5 H2 119.9(14) . .
C1 C6 C5 120.72(16) . .
C1 C6 H1 118.8(14) . .
C5 C6 H1 120.5(14) . .
C3 C4 C5 119.91(15) . .
C3 C4 C7 118.41(15) . .
C5 C4 C7 121.68(15) . .
N4 C8 N1 110.64(14) . .
N4 C8 C1 124.32(14) . .
N1 C8 C1 124.80(14) . .
C1 C2 C3 119.14(16) . .
C1 C2 H3 121.4(14) . .
C3 C2 H3 119.4(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O3 Co1 2.1203(14) .
O3 H7 0.82(3) .
O3 H8 0.78(3) .
N3 N2 1.3051(19) .
N3 N4 1.3536(18) .
N3 Co1 2.1402(14) 4_666
N2 N1 1.3429(19) .
N1 C8 1.3471(19) .
N1 Co1 2.1892(14) 3_557
N4 C8 1.335(2) .
N4 Co1 2.1762(13) 2_556
Co1 O1 2.0514(13) .
Co1 N3 2.1402(14) 4_465
Co1 N4 2.1762(14) 2_546
Co1 N1 2.1892(14) 3_557
Co1 O2 2.2631(12) .
O1 C7 1.263(2) .
O2 C7 1.261(2) .
C3 C2 1.390(2) .
C3 C4 1.390(2) .
C3 H4 0.91(2) .
C1 C2 1.388(2) .
C1 C6 1.390(2) .
C1 C8 1.481(2) .
C7 C4 1.496(2) .
C5 C6 1.391(2) .
C5 C4 1.392(2) .
C5 H2 0.99(2) .
C6 H1 0.93(2) .
C2 H3 0.93(2) .
