#------------------------------------------------------------------------------
#$Date: 2018-01-13 07:44:22 +0200 (Sat, 13 Jan 2018) $
#$Revision: 205156 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/08/2020880.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2020880
loop_
_publ_author_name
'Lin, Xiao-Ying'
'Zheng, Qin-Qin'
'Gong, Ling-Zhu'
'Liu, Ya-Min'
'Liu, Min-Yi'
'Liu, Xin-Zhong'
_publ_section_title
;
 Manganese(II), lead(II) and cadmium(II) coordination complexes containing
 a tetrazole-based acylamide ligand: synthesis and the influence of the
 metal ions on the structures
;
_journal_coeditor_code           YF3129
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229617018101
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Mn (C10 H8 N5 O)2 (C H4 O)2]'
_chemical_formula_moiety         'C22 H24 Mn N10 O4'
_chemical_formula_sum            'C22 H24 Mn N10 O4'
_chemical_formula_weight         547.45
_chemical_name_systematic
Bis(methanol-κO)bis[5-(3-phenylprop-2-enamido)-1H-1,2,3,4-tetrazol-1-ido-κ²N¹,O]manganese(II)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                105.33(3)
_cell_angle_beta                 103.20(3)
_cell_angle_gamma                94.00(3)
_cell_formula_units_Z            1
_cell_length_a                   5.9328(12)
_cell_length_b                   10.245(2)
_cell_length_c                   10.853(2)
_cell_measurement_reflns_used    5174
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.55
_cell_volume                     613.4(3)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2002)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2002)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2002)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2004)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku Saturn 724 CCD area-detector'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4428
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.346
_diffrn_reflns_theta_min         3.562
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(RAPID-AUTO; Rigaku, 1998)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       block
_exptl_crystal_F_000             283
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.347
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2204
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0550
_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)+(0.0283P)²+0.7141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                1985
_reflns_number_total             2204
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            yf3129sup1.cif
_cod_data_source_block           complex1
_cod_original_cell_volume        613.4(2)
_cod_database_code               2020880
_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'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Mn Mn1 1.0000 0.5000 0.5000 0.0332(2) Uani d 1
O O1 0.8453(4) 0.4037(2) 0.6214(2) 0.0391(6) Uani d 1
O O2 0.6896(4) 0.3986(2) 0.3315(2) 0.0436(6) Uani d 1
H H2A 0.572(4) 0.369(4) 0.351(4) 0.065 Uiso d 1
N N1 1.3099(5) 0.2705(3) 0.3871(3) 0.0400(7) Uani d 1
N N3 1.1742(5) 0.0904(3) 0.4302(3) 0.0413(7) Uani d 1
N N4 1.1535(4) 0.3104(2) 0.4585(3) 0.0333(6) Uani d 1
N N5 0.9138(5) 0.1828(2) 0.5528(3) 0.0366(6) Uani d 1
H H12 0.8723 0.1013 0.5541 0.044 Uiso d 1
N N2 1.3223(5) 0.1407(3) 0.3703(3) 0.0441(7) Uani d 1
C C11 0.7089(8) 0.3000(4) 0.2171(4) 0.0634(11) Uani d 1
H H11A 0.5570 0.2690 0.1568 0.076 Uiso calc 1
H H11B 0.8102 0.3400 0.1755 0.076 Uiso calc 1
H H11C 0.7725 0.2240 0.2413 0.076 Uiso calc 1
C C1 1.0766(5) 0.1965(3) 0.4818(3) 0.0315(7) Uani d 1
C C4 0.5350(6) 0.3112(3) 0.7578(3) 0.0376(8) Uani d 1
H H4 0.5434 0.4019 0.7567 0.045 Uiso calc 1
C C5 0.3852(6) 0.2679(3) 0.8341(3) 0.0383(8) Uani d 1
C C2 0.8115(5) 0.2815(3) 0.6190(3) 0.0340(7) Uani d 1
C C9 0.1333(7) 0.3244(5) 0.9799(4) 0.0642(12) Uani d 1
H H9 0.0584 0.3891 1.0270 0.077 Uiso calc 1
C C3 0.6586(6) 0.2326(3) 0.6907(3) 0.0376(8) Uani d 1
H H3 0.6483 0.1410 0.6887 0.045 Uiso calc 1
C C10 0.2713(6) 0.3610(4) 0.9041(4) 0.0504(9) Uani d 1
H H10 0.2872 0.4508 0.9006 0.061 Uiso calc 1
C C6 0.3548(8) 0.1346(4) 0.8402(5) 0.0691(13) Uani d 1
H H6 0.4292 0.0691 0.7935 0.083 Uiso calc 1
C C7 0.2163(10) 0.0986(4) 0.9142(5) 0.0931(19) Uani d 1
H H7 0.1956 0.0084 0.9162 0.112 Uiso calc 1
C C8 0.1081(9) 0.1933(5) 0.9850(5) 0.0777(14) Uani d 1
H H8 0.0173 0.1682 1.0367 0.093 Uiso calc 1
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'
Mn Mn 0.3368 0.7283 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Mn1 O1 2_766 . 180.00(7)
O1 Mn1 N4 2_766 . 97.49(8)
O1 Mn1 N4 . . 82.51(8)
O1 Mn1 N4 2_766 2_766 82.51(8)
O1 Mn1 N4 . 2_766 97.50(8)
N4 Mn1 N4 . 2_766 180.0
O1 Mn1 O2 2_766 2_766 88.01(9)
O1 Mn1 O2 . 2_766 91.99(9)
N4 Mn1 O2 . 2_766 91.27(10)
N4 Mn1 O2 2_766 2_766 88.73(10)
O1 Mn1 O2 2_766 . 91.99(9)
O1 Mn1 O2 . . 88.01(9)
N4 Mn1 O2 . . 88.73(10)
N4 Mn1 O2 2_766 . 91.27(10)
O2 Mn1 O2 2_766 . 180.0
C2 O1 Mn1 . . 131.2(2)
C11 O2 Mn1 . . 122.2(2)
C11 O2 H2A . . 106(3)
Mn1 O2 H2A . . 116(3)
N2 N1 N4 . . 109.8(2)
C1 N3 N2 . . 104.4(2)
C1 N4 N1 . . 103.6(2)
C1 N4 Mn1 . . 124.40(19)
N1 N4 Mn1 . . 131.08(18)
C2 N5 C1 . . 127.9(3)
C2 N5 H12 . . 116.0
C1 N5 H12 . . 116.1
N1 N2 N3 . . 109.2(2)
O2 C11 H11A . . 109.5
O2 C11 H11B . . 109.5
H11A C11 H11B . . 109.5
O2 C11 H11C . . 109.5
H11A C11 H11C . . 109.5
H11B C11 H11C . . 109.5
N3 C1 N4 . . 112.9(3)
N3 C1 N5 . . 120.5(3)
N4 C1 N5 . . 126.6(3)
C3 C4 C5 . . 125.5(3)
C3 C4 H4 . . 117.2
C5 C4 H4 . . 117.2
C10 C5 C6 . . 117.6(3)
C10 C5 C4 . . 120.1(3)
C6 C5 C4 . . 122.3(3)
O1 C2 N5 . . 123.7(3)
O1 C2 C3 . . 122.7(3)
N5 C2 C3 . . 113.6(3)
C8 C9 C10 . . 119.6(4)
C8 C9 H9 . . 120.2
C10 C9 H9 . . 120.2
C4 C3 C2 . . 123.6(3)
C4 C3 H3 . . 118.2
C2 C3 H3 . . 118.2
C5 C10 C9 . . 121.6(4)
C5 C10 H10 . . 119.2
C9 C10 H10 . . 119.2
C7 C6 C5 . . 120.6(4)
C7 C6 H6 . . 119.7
C5 C6 H6 . . 119.7
C8 C7 C6 . . 120.8(4)
C8 C7 H7 . . 119.6
C6 C7 H7 . . 119.6
C9 C8 C7 . . 119.8(4)
C9 C8 H8 . . 120.1
C7 C8 H8 . . 120.1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Mn1 O1 2_766 2.160(2)
Mn1 O1 . 2.160(2)
Mn1 N4 . 2.185(2)
Mn1 N4 2_766 2.185(2)
Mn1 O2 2_766 2.237(3)
Mn1 O2 . 2.237(3)
O1 C2 . 1.247(3)
O2 C11 . 1.412(4)
O2 H2A . 0.837(10)
N1 N2 . 1.303(4)
N1 N4 . 1.358(3)
N3 C1 . 1.321(4)
N3 N2 . 1.354(4)
N4 C1 . 1.329(4)
N5 C2 . 1.344(4)
N5 C1 . 1.387(4)
N5 H12 . 0.8582
C11 H11A . 0.9600
C11 H11B . 0.9600
C11 H11C . 0.9600
C4 C3 . 1.317(4)
C4 C5 . 1.465(4)
C4 H4 . 0.9300
C5 C10 . 1.373(5)
C5 C6 . 1.386(5)
C2 C3 . 1.464(4)
C9 C8 . 1.358(6)
C9 C10 . 1.383(5)
C9 H9 . 0.9300
C3 H3 . 0.9300
C10 H10 . 0.9300
C6 C7 . 1.368(5)
C6 H6 . 0.9300
C7 C8 . 1.365(6)
C7 H7 . 0.9300
C8 H8 . 0.9300
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N5 H12 N3 2_756 0.86 2.02 2.873(4) 171.4
O2 H2A N1 1_455 0.837(10) 1.960(12) 2.790(3) 171(4)
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
N2 N1 N4 C1 0.0(4)
N2 N1 N4 Mn1 -169.3(2)
N4 N1 N2 N3 0.0(4)
C1 N3 N2 N1 0.0(4)
N2 N3 C1 N4 0.0(4)
N2 N3 C1 N5 -179.5(3)
N1 N4 C1 N3 0.0(4)
Mn1 N4 C1 N3 170.3(2)
N1 N4 C1 N5 179.4(3)
Mn1 N4 C1 N5 -10.3(5)
C2 N5 C1 N3 174.9(3)
C2 N5 C1 N4 -4.5(6)
C3 C4 C5 C10 177.6(4)
C3 C4 C5 C6 -1.6(6)
Mn1 O1 C2 N5 14.9(5)
Mn1 O1 C2 C3 -166.3(2)
C1 N5 C2 O1 2.7(6)
C1 N5 C2 C3 -176.2(3)
C5 C4 C3 C2 -178.1(3)
O1 C2 C3 C4 3.6(6)
N5 C2 C3 C4 -177.4(3)
C6 C5 C10 C9 0.9(6)
C4 C5 C10 C9 -178.3(4)
C8 C9 C10 C5 -0.4(7)
C10 C5 C6 C7 -0.2(7)
C4 C5 C6 C7 179.0(5)
C5 C6 C7 C8 -1.0(9)
C10 C9 C8 C7 -0.9(8)
C6 C7 C8 C9 1.5(9)

_cod_database_fobs_code 2020880
