#------------------------------------------------------------------------------
#$Date: 2016-09-10 02:15:33 +0300 (Sat, 10 Sep 2016) $
#$Revision: 186344 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/59/7225974.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_7225974
loop_
_publ_author_name
'Wang, Duo-Zhi'
'Fan, Jian-Zhong'
'Jia, Dianzeng'
'Du, Ceng-Ceng'
_publ_section_title
;
 Zinc and cadmium complexes based on
 bis-(1H-tetrazol-5-ylmethyl/ylethyl)-amine ligands: structures and
 photoluminescence properties
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              6708
_journal_paper_doi               10.1039/C6CE01311B
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C8 H22 Mn2 N18 O6'
_chemical_formula_weight         576.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-09-12 deposited with the CCDC.
2016-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.987(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.7738(5)
_cell_length_b                   14.0313(9)
_cell_length_c                   10.2395(7)
_cell_measurement_reflns_used    2505
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.47
_cell_measurement_theta_min      2.49
_cell_volume                     1096.42(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  CCD
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7134
_diffrn_reflns_theta_full        25.51
_diffrn_reflns_theta_max         25.51
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_T_max  0.8102
_exptl_absorpt_correction_T_min  0.7750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2038
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0326
_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)+(0.0359P)²+1.0165P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0821
_reflns_number_gt                1733
_reflns_number_total             2038
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce01311b3.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7225972--7225980.cif.'
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7225974
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
H4B H 0.123(6) 0.742(3) 0.771(4) 0.095(15) Uiso 1 1 d .
H4A H 0.004(5) 0.706(2) 0.877(4) 0.061(10) Uiso 1 1 d .
C1 C 0.5139(3) 0.59415(19) 0.8863(2) 0.0312(6) Uani 1 1 d .
C2 C 0.3705(4) 0.6613(2) 0.9020(3) 0.0413(7) Uani 1 1 d .
H2C H 0.3696 0.6708 0.9957 0.050 Uiso 1 1 calc R
H2D H 0.3897 0.7226 0.8633 0.050 Uiso 1 1 calc R
C3 C 0.0749(3) 0.35059(18) 0.3062(3) 0.0295(6) Uani 1 1 d .
C4 C 0.0585(4) 0.6867(2) 0.8071(3) 0.0466(8) Uani 1 1 d .
Mn1 Mn 0.23430(5) 0.52175(3) 0.65774(3) 0.02556(14) Uani 1 1 d .
N1 N 0.4969(3) 0.53035(15) 0.7884(2) 0.0304(5) Uani 1 1 d .
N2 N 0.6508(3) 0.48338(18) 0.8076(2) 0.0418(6) Uani 1 1 d .
N3 N 0.7549(3) 0.5191(2) 0.9132(3) 0.0493(7) Uani 1 1 d .
N4 N 0.6708(3) 0.58926(19) 0.9648(2) 0.0423(6) Uani 1 1 d .
N5 N 0.2023(3) 0.6216(2) 0.8351(3) 0.0502(7) Uani 1 1 d D
H1N H 0.155(4) 0.592(2) 0.905(3) 0.060 Uiso 1 1 d D
N6 N 0.2385(3) 0.31892(15) 0.3408(2) 0.0322(5) Uani 1 1 d .
N7 N 0.3099(3) 0.37023(16) 0.4481(2) 0.0306(5) Uani 1 1 d .
N8 N 0.1922(3) 0.42984(15) 0.4764(2) 0.0282(5) Uani 1 1 d .
N9 N -0.0410(3) 0.58117(15) 0.6122(2) 0.0287(5) Uani 1 1 d .
O1 O 0.1819(3) 0.39615(16) 0.76720(19) 0.0421(5) Uani 1 1 d D
H1A H 0.075(3) 0.381(3) 0.756(3) 0.063 Uiso 1 1 d D
H1B H 0.219(5) 0.396(3) 0.8490(19) 0.063 Uiso 1 1 d D
O2 O 0.3212(3) 0.64150(16) 0.5499(2) 0.0446(5) Uani 1 1 d D
H2A H 0.426(3) 0.640(3) 0.542(4) 0.067 Uiso 1 1 d D
H2B H 0.270(5) 0.651(3) 0.473(2) 0.067 Uiso 1 1 d D
O1W O 0.8426(3) 0.33947(15) 0.7105(2) 0.0412(5) Uani 1 1 d D
H1WA H 0.787(4) 0.384(2) 0.741(3) 0.062 Uiso 1 1 d D
H1WB H 0.826(5) 0.2887(18) 0.750(3) 0.062 Uiso 1 1 d 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
N4 C1 N1 111.6(2) . .
N4 C1 C2 125.9(2) . .
N1 C1 C2 122.5(2) . .
N5 C2 C1 109.1(2) . .
N9 C3 N6 111.5(2) 3_566 .
N9 C3 C4 123.2(2) 3_566 3_566
N6 C3 C4 125.2(2) . 3_566
N5 C4 C3 109.4(2) . 3_566
O1 Mn1 O2 172.71(8) . .
O1 Mn1 N1 88.54(8) . .
O2 Mn1 N1 85.72(8) . .
O1 Mn1 N8 87.04(8) . .
O2 Mn1 N8 91.97(8) . .
N1 Mn1 N8 120.29(8) . .
O1 Mn1 N9 98.19(8) . .
O2 Mn1 N9 89.07(8) . .
N1 Mn1 N9 146.06(8) . .
N8 Mn1 N9 93.35(7) . .
O1 Mn1 N5 91.55(10) . .
O2 Mn1 N5 91.17(10) . .
N1 Mn1 N5 73.86(9) . .
N8 Mn1 N5 165.70(9) . .
N9 Mn1 N5 72.75(8) . .
C1 N1 N2 105.1(2) . .
C1 N1 Mn1 115.97(17) . .
N2 N1 Mn1 138.63(18) . .
N3 N2 N1 108.9(2) . .
N2 N3 N4 109.3(2) . .
C1 N4 N3 105.0(2) . .
C4 N5 C2 116.4(3) . .
C4 N5 Mn1 114.87(19) . .
C2 N5 Mn1 111.86(19) . .
C3 N6 N7 105.3(2) . .
N8 N7 N6 109.0(2) . .
N7 N8 N9 109.48(19) . 3_566
N7 N8 Mn1 123.63(16) . .
N9 N8 Mn1 126.56(16) 3_566 .
C3 N9 N8 104.7(2) 3_566 3_566
C3 N9 Mn1 115.40(16) 3_566 .
N8 N9 Mn1 139.94(16) 3_566 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N4 1.328(3) .
C1 N1 1.332(3) .
C1 C2 1.492(4) .
C2 N5 1.466(4) .
C3 N9 1.330(3) 3_566
C3 N6 1.330(3) .
C3 C4 1.496(4) 3_566
C4 N5 1.429(4) .
C4 C3 1.496(4) 3_566
Mn1 O1 2.168(2) .
Mn1 O2 2.187(2) .
Mn1 N1 2.221(2) .
Mn1 N8 2.233(2) .
Mn1 N9 2.261(2) .
Mn1 N5 2.344(2) .
N1 N2 1.347(3) .
N2 N3 1.319(3) .
N3 N4 1.345(4) .
N6 N7 1.342(3) .
N7 N8 1.312(3) .
N8 N9 1.350(3) 3_566
N9 C3 1.330(3) 3_566
N9 N8 1.350(3) 3_566
