#------------------------------------------------------------------------------
#$Date: 2017-10-28 08:17:35 +0300 (Sat, 28 Oct 2017) $
#$Revision: 202403 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/94/7229418.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_7229418
loop_
_publ_author_name
'Yan, Tong'
'Du, Lin'
'Sun, Lin'
'Zhang, Xiao-Feng'
'Wang, Tao'
'Feng, Jing'
'Zhou, Jie'
'Zhao, Qi-Hua'
_publ_section_title
;
 The diversities of magnetic behaviors appearing simultaneously in three
 isomorphs based on 1H-tetrazolyl-acetic acid ligand
;
_journal_issue                   79
_journal_name_full               'RSC Adv.'
_journal_page_first              50150
_journal_paper_doi               10.1039/C7RA07997D
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C6 H6 Co N8 O4'
_chemical_formula_sum            'C6 H6 Co N8 O4'
_chemical_formula_weight         313.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-06-29 deposited with the CCDC.
2017-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.5310(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4184(16)
_cell_length_b                   8.3825(8)
_cell_length_c                   9.4836(9)
_cell_measurement_reflns_used    1251
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.285
_cell_measurement_theta_min      4
_cell_volume                     1007.01(18)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0154
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4191
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         28.285
_diffrn_reflns_theta_min         2.914
_exptl_absorpt_coefficient_mu    1.736
_exptl_crystal_density_diffrn    2.065
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         1197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0230
_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)+(0.0402P)²+1.2867P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0624
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1174
_reflns_number_total             1197
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ra07997d2.cif
_cod_data_source_block           1
_cod_database_code               7229418
_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co1 Co 0.5000 0.03875(3) 0.7500 0.01303(11) Uani 1 2 d S T P
O1 O 0.53570(9) -0.21900(13) 0.42022(12) 0.0227(2) Uani 1 1 d . . .
O2 O 0.46833(8) -0.13357(13) 0.57594(12) 0.0178(2) Uani 1 1 d . . .
N1 N 0.67999(9) -0.40867(15) 0.65642(14) 0.0159(2) Uani 1 1 d . . .
N2 N 0.66545(11) -0.51264(18) 0.53987(18) 0.0267(3) Uani 1 1 d . . .
N3 N 0.75757(11) -0.54237(17) 0.55451(18) 0.0272(3) Uani 1 1 d . . .
N4 N 0.83283(10) -0.45923(14) 0.68005(16) 0.0188(3) Uani 1 1 d . . .
C1 C 0.78238(11) -0.37785(19) 0.74103(17) 0.0206(3) Uani 1 1 d . . .
H1A H 0.8134 -0.3099 0.8290 0.025 Uiso 1 1 calc R U .
C2 C 0.59144(10) -0.34514(18) 0.67310(16) 0.0168(3) Uani 1 1 d . . .
H2A H 0.6181 -0.2975 0.7786 0.020 Uiso 1 1 calc R U .
H2B H 0.5450 -0.4323 0.6656 0.020 Uiso 1 1 calc R U .
C3 C 0.52780(10) -0.22003(16) 0.54560(15) 0.0140(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
O2 Co1 O2 91.69(6) . 2_656
O2 Co1 O1 177.12(4) . 6_556
O2 Co1 O1 90.54(4) 2_656 6_556
O2 Co1 O1 90.54(4) . 5_656
O2 Co1 O1 177.12(4) 2_656 5_656
O1 Co1 O1 87.30(6) 6_556 5_656
O2 Co1 N4 92.23(4) . 4_656
O2 Co1 N4 88.40(4) 2_656 4_656
O1 Co1 N4 86.01(5) 6_556 4_656
O1 Co1 N4 93.34(5) 5_656 4_656
O2 Co1 N4 88.40(4) . 3_455
O2 Co1 N4 92.23(4) 2_656 3_455
O1 Co1 N4 93.34(4) 6_556 3_455
O1 Co1 N4 86.01(5) 5_656 3_455
N4 Co1 N4 179.11(6) 4_656 3_455
C3 O1 Co1 129.86(10) . 5_656
C3 O2 Co1 132.00(9) . .
C1 N1 N2 108.38(12) . .
C1 N1 C2 129.93(12) . .
N2 N1 C2 121.67(12) . .
N3 N2 N1 106.76(12) . .
N2 N3 N4 110.18(12) . .
C1 N4 N3 105.86(12) . .
C1 N4 Co1 129.45(10) . 3_545
N3 N4 Co1 124.65(10) . 3_545
N4 C1 N1 108.82(13) . .
N4 C1 H1A 125.6 . .
N1 C1 H1A 125.6 . .
N1 C2 C3 112.93(11) . .
N1 C2 H2A 109.0 . .
C3 C2 H2A 109.0 . .
N1 C2 H2B 109.0 . .
C3 C2 H2B 109.0 . .
H2A C2 H2B 107.8 . .
O1 C3 O2 126.67(13) . .
O1 C3 C2 117.67(12) . .
O2 C3 C2 115.56(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.0736(10) .
Co1 O2 2.0736(10) 2_656
Co1 O1 2.0880(11) 6_556
Co1 O1 2.0880(11) 5_656
Co1 N4 2.1731(13) 4_656
Co1 N4 2.1731(13) 3_455
O1 C3 1.2476(16) .
O1 Co1 2.0881(11) 5_656
O2 C3 1.2565(16) .
N1 C1 1.3261(18) .
N1 N2 1.3431(18) .
N1 C2 1.4599(16) .
N2 N3 1.2921(19) .
N3 N4 1.3589(18) .
N4 C1 1.3156(19) .
N4 Co1 2.1731(13) 3_545
C1 H1A 0.9300 .
C2 C3 1.5310(18) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
