#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:22:51 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180426 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/95/7209592.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_7209592
loop_
_publ_author_name
'Li, Min'
'Ling, Qian'
'Yang, Zhi'
'Li, Bao-Long'
'Li, Hai-Yan'
_publ_section_title
;
 Seven structural versatile coordination polymers based on a flexible
 bis(triazole) and polycarboxylate co-ligands: syntheses, structures and
 properties
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              3630
_journal_paper_doi               10.1039/c3ce00057e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C24 H24 Mn N6 O4'
_chemical_formula_sum            'C24 H24 Mn N6 O4'
_chemical_formula_weight         515.43
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.952(12)
_cell_angle_beta                 91.597(11)
_cell_angle_gamma                100.868(14)
_cell_formula_units_Z            1
_cell_length_a                   5.059(2)
_cell_length_b                   9.540(4)
_cell_length_c                   11.701(5)
_cell_measurement_reflns_used    1420
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.5
_cell_volume                     554.2(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_sigmaI/netI    0.0948
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5416
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  0.9386
_exptl_absorpt_correction_T_min  0.8823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             267
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constrain
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0625P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1451
_reflns_number_gt                1290
_reflns_number_total             2006
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce00057e.txt
_cod_data_source_block           Mn-tmtz-1,4-bdc(3)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        554.3(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7209592
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Mn1 Mn 0.5000 0.5000 0.0000 0.0325(3) Uani 1 2 d S
O1 O 0.8669(5) 0.6235(3) 0.0784(2) 0.0353(7) Uani 1 1 d .
O2 O 1.2854(6) 0.6767(3) 0.0126(3) 0.0430(8) Uani 1 1 d .
N1 N 0.3744(8) 0.3058(4) 0.3363(3) 0.0458(10) Uani 1 1 d .
N2 N 0.1673(9) 0.3779(5) 0.3393(4) 0.0672(14) Uani 1 1 d .
N3 N 0.3823(7) 0.4167(4) 0.1742(3) 0.0371(9) Uani 1 1 d .
C1 C 0.2075(9) 0.1076(5) 0.4661(4) 0.0437(12) Uani 1 1 d .
C2 C 0.1557(9) -0.0235(5) 0.4069(4) 0.0427(12) Uani 1 1 d .
C3 C -0.0539(10) -0.1319(5) 0.4396(4) 0.0446(12) Uani 1 1 d .
C4 C 0.4405(10) 0.2225(5) 0.4329(4) 0.0529(13) Uani 1 1 d .
H4A H 0.4961 0.2864 0.4981 0.063 Uiso 1 1 calc R
H4B H 0.5914 0.1782 0.4136 0.063 Uiso 1 1 calc R
C5 C 0.3238(10) -0.0468(6) 0.3047(4) 0.0622(15) Uani 1 1 d .
H5A H 0.2824 -0.1455 0.2808 0.093 Uiso 1 1 calc R
H5B H 0.5116 -0.0211 0.3260 0.093 Uiso 1 1 calc R
H5C H 0.2833 0.0115 0.2429 0.093 Uiso 1 1 calc R
C6 C -0.1056(12) -0.2751(6) 0.3773(5) 0.0683(16) Uani 1 1 d .
H6A H -0.2085 -0.2690 0.3080 0.102 Uiso 1 1 calc R
H6B H -0.2043 -0.3460 0.4251 0.102 Uiso 1 1 calc R
H6C H 0.0630 -0.3010 0.3592 0.102 Uiso 1 1 calc R
C7 C 0.1839(10) 0.4421(5) 0.2403(4) 0.0533(13) Uani 1 1 d .
H7A H 0.0659 0.5011 0.2179 0.064 Uiso 1 1 calc R
C8 C 0.4978(9) 0.3298(5) 0.2389(4) 0.0439(12) Uani 1 1 d .
H8A H 0.6456 0.2913 0.2180 0.053 Uiso 1 1 calc R
C9 C 1.0269(7) 0.8583(4) 0.0157(4) 0.0283(9) Uani 1 1 d .
C10 C 0.8247(8) 0.9127(4) 0.0678(4) 0.0342(10) Uani 1 1 d .
H10A H 0.7044 0.8544 0.1134 0.041 Uiso 1 1 calc R
C11 C 0.7997(8) 1.0528(4) 0.0527(4) 0.0345(10) Uani 1 1 d .
H11A H 0.6639 1.0880 0.0892 0.041 Uiso 1 1 calc R
C12 C 1.0622(8) 0.7073(4) 0.0358(4) 0.0320(10) 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 180.00(14) 2_665 .
O1 Mn1 O2 93.05(11) 2_665 2_765
O1 Mn1 O2 86.95(11) . 2_765
O1 Mn1 O2 86.95(11) 2_665 1_455
O1 Mn1 O2 93.05(11) . 1_455
O2 Mn1 O2 180.00(17) 2_765 1_455
O1 Mn1 N3 91.40(11) 2_665 .
O1 Mn1 N3 88.60(11) . .
O2 Mn1 N3 85.83(12) 2_765 .
O2 Mn1 N3 94.17(12) 1_455 .
O1 Mn1 N3 88.60(11) 2_665 2_665
O1 Mn1 N3 91.40(11) . 2_665
O2 Mn1 N3 94.17(12) 2_765 2_665
O2 Mn1 N3 85.83(12) 1_455 2_665
N3 Mn1 N3 180.00(16) . 2_665
C12 O1 Mn1 131.3(3) . .
C12 O2 Mn1 143.1(3) . 1_655
C8 N1 N2 109.4(4) . .
C8 N1 C4 129.0(4) . .
N2 N1 C4 121.5(4) . .
C7 N2 N1 102.3(4) . .
C8 N3 C7 101.9(4) . .
C8 N3 Mn1 128.3(3) . .
C7 N3 Mn1 129.7(3) . .
C2 C1 C3 120.7(4) . 2_556
C2 C1 C4 119.9(4) . .
C3 C1 C4 119.3(5) 2_556 .
C1 C2 C3 120.2(4) . .
C1 C2 C5 119.7(4) . .
C3 C2 C5 120.1(4) . .
C2 C3 C1 119.1(4) . 2_556
C2 C3 C6 120.2(4) . .
C1 C3 C6 120.7(5) 2_556 .
N1 C4 C1 113.1(4) . .
N1 C4 H4A 109.0 . .
C1 C4 H4A 109.0 . .
N1 C4 H4B 109.0 . .
C1 C4 H4B 109.0 . .
H4A C4 H4B 107.8 . .
C2 C5 H5A 109.5 . .
C2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C3 C6 H6A 109.5 . .
C3 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C3 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N2 C7 N3 115.4(4) . .
N2 C7 H7A 122.3 . .
N3 C7 H7A 122.3 . .
N1 C8 N3 110.9(4) . .
N1 C8 H8A 124.5 . .
N3 C8 H8A 124.5 . .
C11 C9 C10 118.3(4) 2_775 .
C11 C9 C12 120.9(4) 2_775 .
C10 C9 C12 120.8(4) . .
C11 C10 C9 120.6(4) . .
C11 C10 H10A 119.7 . .
C9 C10 H10A 119.7 . .
C10 C11 C9 121.1(4) . 2_775
C10 C11 H11A 119.5 . .
C9 C11 H11A 119.5 2_775 .
O2 C12 O1 125.6(4) . .
O2 C12 C9 117.2(4) . .
O1 C12 C9 117.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.172(3) 2_665
Mn1 O1 2.172(3) .
Mn1 O2 2.175(3) 2_765
Mn1 O2 2.175(3) 1_455
Mn1 N3 2.255(4) .
Mn1 N3 2.255(4) 2_665
O1 C12 1.268(5) .
O2 C12 1.254(5) .
O2 Mn1 2.175(3) 1_655
N1 C8 1.317(6) .
N1 N2 1.359(5) .
N1 C4 1.459(6) .
N2 C7 1.316(6) .
N3 C8 1.334(5) .
N3 C7 1.339(6) .
C1 C2 1.396(6) .
C1 C3 1.408(6) 2_556
C1 C4 1.515(6) .
C2 C3 1.401(6) .
C2 C5 1.524(6) .
C3 C1 1.408(6) 2_556
C3 C6 1.512(7) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 H7A 0.9300 .
C8 H8A 0.9300 .
C9 C11 1.382(6) 2_775
C9 C10 1.383(5) .
C9 C12 1.506(5) .
C10 C11 1.380(5) .
C10 H10A 0.9300 .
C11 C9 1.382(6) 2_775
C11 H11A 0.9300 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 Mn1 O1 C12 93.9(3) 2_765 .
O2 Mn1 O1 C12 -86.1(3) 1_455 .
N3 Mn1 O1 C12 179.8(3) . .
N3 Mn1 O1 C12 -0.2(3) 2_665 .
C8 N1 N2 C7 -0.2(6) . .
C4 N1 N2 C7 177.3(4) . .
O1 Mn1 N3 C8 112.3(4) 2_665 .
O1 Mn1 N3 C8 -67.7(4) . .
O2 Mn1 N3 C8 19.3(4) 2_765 .
O2 Mn1 N3 C8 -160.7(4) 1_455 .
O1 Mn1 N3 C7 -68.8(4) 2_665 .
O1 Mn1 N3 C7 111.2(4) . .
O2 Mn1 N3 C7 -161.8(4) 2_765 .
O2 Mn1 N3 C7 18.2(4) 1_455 .
C3 C1 C2 C3 1.1(7) 2_556 .
C4 C1 C2 C3 177.9(4) . .
C3 C1 C2 C5 179.6(4) 2_556 .
C4 C1 C2 C5 -3.6(6) . .
C1 C2 C3 C1 -1.1(7) . 2_556
C5 C2 C3 C1 -179.6(4) . 2_556
C1 C2 C3 C6 -178.5(4) . .
C5 C2 C3 C6 3.0(6) . .
C8 N1 C4 C1 -125.2(5) . .
N2 N1 C4 C1 57.7(6) . .
C2 C1 C4 N1 82.7(5) . .
C3 C1 C4 N1 -100.5(5) 2_556 .
N1 N2 C7 N3 0.3(6) . .
C8 N3 C7 N2 -0.3(6) . .
Mn1 N3 C7 N2 -179.4(3) . .
N2 N1 C8 N3 0.1(6) . .
C4 N1 C8 N3 -177.3(4) . .
C7 N3 C8 N1 0.1(5) . .
Mn1 N3 C8 N1 179.3(3) . .
C11 C9 C10 C11 -0.8(7) 2_775 .
C12 C9 C10 C11 177.5(4) . .
C9 C10 C11 C9 0.8(7) . 2_775
Mn1 O2 C12 O1 9.4(8) 1_655 .
Mn1 O2 C12 C9 -173.2(3) 1_655 .
Mn1 O1 C12 O2 -100.5(5) . .
Mn1 O1 C12 C9 82.1(4) . .
C11 C9 C12 O2 17.0(6) 2_775 .
C10 C9 C12 O2 -161.3(4) . .
C11 C9 C12 O1 -165.4(4) 2_775 .
C10 C9 C12 O1 16.3(6) . .
