#------------------------------------------------------------------------------
#$Date: 2017-10-28 08:17:35 +0300 (Sat, 28 Oct 2017) $
#$Revision: 202403 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/94/7229419.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_7229419
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 Mn N8O4'
_chemical_formula_sum            'C6 H6 Mn N8 O4'
_chemical_formula_weight         309.13
_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                 119.0620(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7220(15)
_cell_length_b                   8.4723(9)
_cell_length_c                   9.6326(10)
_cell_measurement_reflns_used    1228
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.262
_cell_measurement_theta_min      4
_cell_volume                     1050.20(19)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'CCD areadetector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3286
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         28.262
_diffrn_reflns_theta_min         2.879
_exptl_absorpt_coefficient_mu    1.287
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         1228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0234
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0377P)²+1.1146P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0640
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1174
_reflns_number_total             1228
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ra07997d2.cif
_cod_data_source_block           1_CCDC1
_cod_original_cell_volume        1050.19(19)
_cod_database_code               7229419
_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
Mn1 Mn 1.0000 0.04063(3) 0.7500 0.01568(11) Uani 1 2 d S T P
O1 O 1.03602(9) 0.22323(14) 0.92452(12) 0.0300(3) Uani 1 1 d . . .
O2 O 0.96769(7) 0.14166(12) 1.07439(11) 0.0216(2) Uani 1 1 d . . .
N1 N 1.32662(9) 0.46068(14) 1.17991(16) 0.0240(3) Uani 1 1 d . . .
N2 N 1.25181(10) 0.54206(16) 1.05498(17) 0.0303(3) Uani 1 1 d . . .
N3 N 1.16178(10) 0.51362(17) 1.04137(17) 0.0295(3) Uani 1 1 d . . .
N4 N 1.17692(8) 0.41195(14) 1.15792(13) 0.0182(2) Uani 1 1 d . . .
C1 C 1.27784(10) 0.38160(19) 1.24163(17) 0.0243(3) Uani 1 1 d . . .
H1B H 1.3090 0.3153 1.3295 0.029 Uiso 1 1 calc R U .
C2 C 1.09029(10) 0.34878(17) 1.17398(16) 0.0196(3) Uani 1 1 d . . .
H2B H 1.0449 0.4349 1.1671 0.024 Uiso 1 1 calc R U .
H2C H 1.1170 0.3008 1.2780 0.024 Uiso 1 1 calc R U .
C3 C 1.02697(10) 0.22571(15) 1.04657(15) 0.0170(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'
Mn Mn 0.3368 0.7283 '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
O1 Mn1 O1 88.12(6) 2_756 .
O1 Mn1 O2 91.44(4) 2_756 6
O1 Mn1 O2 178.44(4) . 6
O1 Mn1 O2 178.44(4) 2_756 5_757
O1 Mn1 O2 91.45(4) . 5_757
O2 Mn1 O2 89.03(6) 6 5_757
O1 Mn1 N1 87.54(5) 2_756 8_455
O1 Mn1 N1 92.86(4) . 8_455
O2 Mn1 N1 88.62(4) 6 8_455
O2 Mn1 N1 90.99(4) 5_757 8_455
O1 Mn1 N1 92.86(4) 2_756 7_757
O1 Mn1 N1 87.54(5) . 7_757
O2 Mn1 N1 90.99(4) 6 7_757
O2 Mn1 N1 88.62(4) 5_757 7_757
N1 Mn1 N1 179.45(6) 8_455 7_757
C3 O1 Mn1 130.56(9) . .
C3 O2 Mn1 131.39(8) . 5_757
C1 N1 N2 105.82(12) . .
C1 N1 Mn1 129.47(10) . 7_757
N2 N1 Mn1 124.62(9) . 7_757
N3 N2 N1 110.24(12) . .
N2 N3 N4 106.82(12) . .
C1 N4 N3 108.30(11) . .
C1 N4 C2 130.02(12) . .
N3 N4 C2 121.63(11) . .
N1 C1 N4 108.81(13) . .
N1 C1 H1B 125.6 . .
N4 C1 H1B 125.6 . .
N4 C2 C3 112.80(11) . .
N4 C2 H2B 109.0 . .
C3 C2 H2B 109.0 . .
N4 C2 H2C 109.0 . .
C3 C2 H2C 109.0 . .
H2B C2 H2C 107.8 . .
O1 C3 O2 126.69(12) . .
O1 C3 C2 117.69(12) . .
O2 C3 C2 115.55(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.1528(11) 2_756
Mn1 O1 2.1528(11) .
Mn1 O2 2.1659(10) 6
Mn1 O2 2.1659(10) 5_757
Mn1 N1 2.3015(12) 8_455
Mn1 N1 2.3015(12) 7_757
O1 C3 1.2459(16) .
O2 C3 1.2521(16) .
O2 Mn1 2.1659(10) 5_757
N1 C1 1.3165(19) .
N1 N2 1.3598(18) .
N1 Mn1 2.3015(12) 7_757
N2 N3 1.2896(18) .
N3 N4 1.3450(17) .
N4 C1 1.3266(17) .
N4 C2 1.4589(16) .
C1 H1B 0.9300 .
C2 C3 1.5333(18) .
C2 H2B 0.9700 .
C2 H2C 0.9700 .
