#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/95/7209590.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_7209590
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_sum            'C16 H23.5 Mn N3 O9.75'
_chemical_formula_weight         468.82
_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                92.828(4)
_cell_angle_beta                 103.413(5)
_cell_angle_gamma                111.715(6)
_cell_formula_units_Z            2
_cell_length_a                   9.278(3)
_cell_length_b                   10.106(3)
_cell_length_c                   12.136(3)
_cell_measurement_reflns_used    3895
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1016.8(5)
_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      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku Saturn CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_av_sigmaI/netI    0.1298
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9246
_diffrn_reflns_theta_full        26.70
_diffrn_reflns_theta_max         26.70
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  0.9456
_exptl_absorpt_correction_T_min  0.8715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             487
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4227
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1365
_refine_ls_R_factor_gt           0.0825
_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)+(0.0468P)²+1.1225P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1629
_reflns_number_gt                2783
_reflns_number_total             4227
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce00057e.txt
_cod_data_source_block           917534
_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_formula_sum        'C16 H23.50 Mn N3 O9.75'
_cod_database_code               7209590
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 0.30509(9) 0.13873(7) 0.09861(7) 0.0229(2) Uani 1 1 d .
O1 O 0.1335(4) 0.2264(3) 0.1343(3) 0.0361(9) Uani 1 1 d .
O2 O 0.3414(4) 0.3919(3) 0.0975(3) 0.0356(9) Uani 1 1 d .
O3 O 0.3365(4) 0.8988(3) 0.0829(3) 0.0311(9) Uani 1 1 d .
O4 O 0.1395(4) 0.9365(3) 0.1317(3) 0.0263(8) Uani 1 1 d .
O5 O -0.2279(4) 0.4602(3) 0.2033(3) 0.0309(9) Uani 1 1 d .
H5 H -0.2652 0.5234 0.1985 0.046 Uiso 1 1 calc R
O6 O 0.5337(4) 0.2169(4) 0.0535(3) 0.0365(10) Uani 1 1 d D
H1W H 0.576(5) 0.182(5) 0.009(4) 0.044 Uiso 1 1 d D
H2W H 0.613(4) 0.294(4) 0.098(4) 0.044 Uiso 1 1 d D
O7 O 0.1824(4) 0.0951(4) -0.0819(3) 0.0316(9) Uani 1 1 d D
H3W H 0.199(5) 0.027(4) -0.121(4) 0.038 Uiso 1 1 d D
H4W H 0.077(2) 0.066(5) -0.096(4) 0.038 Uiso 1 1 d D
O8 O 0.6117(5) 0.6285(4) 0.1627(4) 0.0419(10) Uani 1 1 d D
H5W H 0.633(6) 0.654(6) 0.096(3) 0.050 Uiso 1 1 d D
H6W H 0.506(3) 0.564(5) 0.135(4) 0.050 Uiso 1 1 d D
O9 O 0.2785(6) -0.0687(5) -0.2060(4) 0.0577(13) Uani 1 1 d D
H7W H 0.369(5) -0.076(7) -0.159(4) 0.069 Uiso 1 1 d D
H8W H 0.338(6) 0.008(5) -0.242(5) 0.069 Uiso 1 1 d D
O10 O 0.3195(9) 0.1423(6) -0.3330(5) 0.069(2) Uani 0.75 1 d P
N1 N 0.5880(5) 0.2345(5) 0.4598(4) 0.0352(11) Uani 1 1 d .
N2 N 0.4386(6) 0.1524(5) 0.4705(4) 0.0444(13) Uani 1 1 d .
N3 N 0.4287(5) 0.1742(4) 0.2850(4) 0.0299(10) Uani 1 1 d .
C1 C 0.8696(7) 0.4018(6) 0.5284(5) 0.0397(14) Uani 1 1 d .
C2 C 0.8823(7) 0.5451(7) 0.5241(5) 0.0415(14) Uani 1 1 d .
C3 C 1.0163(7) 0.6448(6) 0.4969(5) 0.0438(15) Uani 1 1 d .
C4 C 0.7281(7) 0.2956(7) 0.5612(5) 0.0495(16) Uani 1 1 d .
H4A H 0.7563 0.2181 0.5925 0.059 Uiso 1 1 calc R
H4B H 0.7012 0.3442 0.6205 0.059 Uiso 1 1 calc R
C5 C 0.7526(8) 0.5893(8) 0.5458(6) 0.0624(19) Uani 1 1 d .
H5A H 0.6575 0.5040 0.5426 0.094 Uiso 1 1 calc R
H5B H 0.7262 0.6455 0.4878 0.094 Uiso 1 1 calc R
H5C H 0.7903 0.6468 0.6209 0.094 Uiso 1 1 calc R
C6 C 1.0328(9) 0.7996(7) 0.4984(7) 0.069(2) Uani 1 1 d .
H6A H 1.1447 0.8618 0.5076 0.104 Uiso 1 1 calc R
H6B H 0.9973 0.8272 0.5617 0.104 Uiso 1 1 calc R
H6C H 0.9671 0.8092 0.4269 0.104 Uiso 1 1 calc R
C7 C 0.3473(7) 0.1192(6) 0.3633(5) 0.0383(14) Uani 1 1 d .
H7A H 0.2361 0.0626 0.3430 0.046 Uiso 1 1 calc R
C8 C 0.5771(7) 0.2439(6) 0.3494(5) 0.0348(13) Uani 1 1 d .
H8A H 0.6649 0.2942 0.3209 0.042 Uiso 1 1 calc R
C9 C 0.1353(6) 0.4612(5) 0.1386(4) 0.0233(11) Uani 1 1 d .
C10 C 0.2084(5) 0.6047(4) 0.1222(4) 0.0201(10) Uani 1 1 d .
H10A H 0.3071 0.6363 0.1031 0.024 Uiso 1 1 calc R
C11 C 0.1357(5) 0.6999(4) 0.1341(4) 0.0205(10) Uani 1 1 d .
C12 C -0.0081(5) 0.6544(4) 0.1649(4) 0.0206(10) Uani 1 1 d .
H12A H -0.0561 0.7196 0.1755 0.025 Uiso 1 1 calc R
C13 C -0.0811(5) 0.5106(5) 0.1799(4) 0.0235(11) Uani 1 1 d .
C14 C -0.0090(6) 0.4159(5) 0.1682(4) 0.0273(12) Uani 1 1 d .
H14A H -0.0577 0.3201 0.1803 0.033 Uiso 1 1 calc R
C15 C 0.2070(6) 0.3540(5) 0.1224(4) 0.0268(11) Uani 1 1 d .
C16 C 0.2090(6) 0.8531(5) 0.1145(4) 0.0228(11) 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
O7 Mn1 O4 92.79(13) . 1_545
O7 Mn1 O6 88.51(14) . .
O4 Mn1 O6 137.49(13) 1_545 .
O7 Mn1 O1 90.03(14) . .
O4 Mn1 O1 84.76(12) 1_545 .
O6 Mn1 O1 137.75(13) . .
O7 Mn1 N3 177.68(14) . .
O4 Mn1 N3 85.21(14) 1_545 .
O6 Mn1 N3 92.18(15) . .
O1 Mn1 N3 90.94(15) . .
O7 Mn1 O2 88.99(13) . .
O4 Mn1 O2 140.58(11) 1_545 .
O6 Mn1 O2 81.90(12) . .
O1 Mn1 O2 55.85(11) . .
N3 Mn1 O2 93.30(14) . .
C15 O1 Mn1 98.1(3) . .
C15 O2 Mn1 85.6(3) . .
C16 O4 Mn1 100.7(3) . 1_565
C13 O5 H5 109.5 . .
Mn1 O6 H1W 135(3) . .
Mn1 O6 H2W 117(3) . .
H1W O6 H2W 106(3) . .
Mn1 O7 H3W 113(4) . .
Mn1 O7 H4W 113(3) . .
H3W O7 H4W 106(3) . .
H5W O8 H6W 100(3) . .
H7W O9 H8W 95(2) . .
C8 N1 N2 108.6(4) . .
C8 N1 C4 130.6(5) . .
N2 N1 C4 120.9(4) . .
C7 N2 N1 103.0(4) . .
C8 N3 C7 102.5(5) . .
C8 N3 Mn1 135.6(4) . .
C7 N3 Mn1 121.9(3) . .
C3 C1 C2 122.1(5) 2_766 .
C3 C1 C4 118.8(6) 2_766 .
C2 C1 C4 119.1(5) . .
C3 C2 C1 119.0(5) . .
C3 C2 C5 120.4(6) . .
C1 C2 C5 120.5(5) . .
C1 C3 C2 118.9(5) 2_766 .
C1 C3 C6 122.6(6) 2_766 .
C2 C3 C6 118.5(6) . .
N1 C4 C1 109.8(5) . .
N1 C4 H4A 109.7 . .
C1 C4 H4A 109.7 . .
N1 C4 H4B 109.7 . .
C1 C4 H4B 109.7 . .
H4A C4 H4B 108.2 . .
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 114.1(5) . .
N2 C7 H7A 122.9 . .
N3 C7 H7A 122.9 . .
N3 C8 N1 111.9(5) . .
N3 C8 H8A 124.1 . .
N1 C8 H8A 124.1 . .
C14 C9 C10 119.6(4) . .
C14 C9 C15 118.6(4) . .
C10 C9 C15 121.7(4) . .
C11 C10 C9 120.2(4) . .
C11 C10 H10A 119.9 . .
C9 C10 H10A 119.9 . .
C10 C11 C12 120.1(4) . .
C10 C11 C16 121.4(4) . .
C12 C11 C16 118.5(4) . .
C11 C12 C13 119.4(4) . .
C11 C12 H12A 120.3 . .
C13 C12 H12A 120.3 . .
O5 C13 C14 118.5(4) . .
O5 C13 C12 120.8(4) . .
C14 C13 C12 120.6(4) . .
C13 C14 C9 120.1(4) . .
C13 C14 H14A 119.9 . .
C9 C14 H14A 119.9 . .
O1 C15 O2 120.5(4) . .
O1 C15 C9 118.9(4) . .
O2 C15 C9 120.7(4) . .
O3 C16 O4 120.7(4) . .
O3 C16 C11 121.2(4) . .
O4 C16 C11 118.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O7 2.160(4) .
Mn1 O4 2.178(3) 1_545
Mn1 O6 2.183(3) .
Mn1 O1 2.199(3) .
Mn1 N3 2.231(4) .
Mn1 O2 2.456(3) .
O1 C15 1.250(5) .
O2 C15 1.275(6) .
O3 C16 1.258(5) .
O4 C16 1.272(5) .
O4 Mn1 2.178(3) 1_565
O5 C13 1.369(5) .
O5 H5 0.8300 .
O6 H1W 0.870(19) .
O6 H2W 0.887(19) .
O7 H3W 0.889(19) .
O7 H4W 0.879(19) .
O8 H5W 0.901(19) .
O8 H6W 0.921(19) .
O9 H7W 0.93(2) .
O9 H8W 0.958(19) .
N1 C8 1.330(7) .
N1 N2 1.367(6) .
N1 C4 1.475(7) .
N2 C7 1.326(7) .
N3 C8 1.316(6) .
N3 C7 1.362(6) .
C1 C3 1.393(8) 2_766
C1 C2 1.414(8) .
C1 C4 1.508(8) .
C2 C3 1.403(8) .
C2 C5 1.499(9) .
C3 C1 1.393(8) 2_766
C3 C6 1.513(9) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C5 H5C 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C6 H6C 0.9700 .
C7 H7A 0.9400 .
C8 H8A 0.9400 .
C9 C14 1.385(6) .
C9 C10 1.402(6) .
C9 C15 1.492(7) .
C10 C11 1.383(6) .
C10 H10A 0.9400 .
C11 C12 1.388(6) .
C11 C16 1.500(6) .
C12 C13 1.400(6) .
C12 H12A 0.9400 .
C13 C14 1.375(7) .
C14 H14A 0.9400 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5 O8 0.83 1.83 2.640(6) 166.1 1_455
O6 H1W O3 0.870(19) 1.84(2) 2.708(4) 177(5) 2_665
O6 H2W O5 0.887(19) 1.929(19) 2.813(5) 175(4) 1_655
O7 H4W O4 0.879(19) 1.95(2) 2.797(5) 162(5) 2_565
O7 H3W O9 0.889(19) 1.83(2) 2.697(5) 164(4) .
O8 H5W O7 0.901(19) 2.53(4) 3.099(5) 122(4) 2_665
O8 H6W O2 0.921(19) 1.79(3) 2.662(5) 157(6) .
O9 H7W O6 0.93(2) 2.25(3) 3.068(7) 146(5) 2_655
O9 H8W O10 0.958(19) 1.83(4) 2.658(8) 143(5) .
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
O7 Mn1 O1 C15 -88.5(3) . .
O4 Mn1 O1 C15 178.7(3) 1_545 .
O6 Mn1 O1 C15 -0.7(4) . .
N3 Mn1 O1 C15 93.6(3) . .
O2 Mn1 O1 C15 0.3(3) . .
O7 Mn1 O2 C15 90.5(3) . .
O4 Mn1 O2 C15 -2.7(4) 1_545 .
O6 Mn1 O2 C15 179.1(3) . .
O1 Mn1 O2 C15 -0.2(3) . .
N3 Mn1 O2 C15 -89.1(3) . .
C8 N1 N2 C7 -0.5(6) . .
C4 N1 N2 C7 179.7(5) . .
O4 Mn1 N3 C8 151.4(5) 1_545 .
O6 Mn1 N3 C8 13.9(5) . .
O1 Mn1 N3 C8 -124.0(5) . .
O2 Mn1 N3 C8 -68.1(5) . .
O4 Mn1 N3 C7 -29.8(4) 1_545 .
O6 Mn1 N3 C7 -167.3(4) . .
O1 Mn1 N3 C7 54.8(4) . .
O2 Mn1 N3 C7 110.7(4) . .
C3 C1 C2 C3 -1.9(9) 2_766 .
C4 C1 C2 C3 178.1(5) . .
C3 C1 C2 C5 176.7(6) 2_766 .
C4 C1 C2 C5 -3.2(8) . .
C1 C2 C3 C1 1.8(9) . 2_766
C5 C2 C3 C1 -176.8(5) . 2_766
C1 C2 C3 C6 -177.0(6) . .
C5 C2 C3 C6 4.4(9) . .
C8 N1 C4 C1 10.3(9) . .
N2 N1 C4 C1 -170.0(5) . .
C3 C1 C4 N1 -96.3(6) 2_766 .
C2 C1 C4 N1 83.7(6) . .
N1 N2 C7 N3 0.2(6) . .
C8 N3 C7 N2 0.2(6) . .
Mn1 N3 C7 N2 -179.0(4) . .
C7 N3 C8 N1 -0.5(6) . .
Mn1 N3 C8 N1 178.4(4) . .
N2 N1 C8 N3 0.7(6) . .
C4 N1 C8 N3 -179.6(6) . .
C14 C9 C10 C11 -0.9(7) . .
C15 C9 C10 C11 177.8(4) . .
C9 C10 C11 C12 1.5(7) . .
C9 C10 C11 C16 -178.6(4) . .
C10 C11 C12 C13 -2.1(7) . .
C16 C11 C12 C13 178.0(4) . .
C11 C12 C13 O5 -175.9(4) . .
C11 C12 C13 C14 2.2(7) . .
O5 C13 C14 C9 176.6(4) . .
C12 C13 C14 C9 -1.6(7) . .
C10 C9 C14 C13 0.9(7) . .
C15 C9 C14 C13 -177.8(5) . .
Mn1 O1 C15 O2 -0.5(5) . .
Mn1 O1 C15 C9 179.9(4) . .
Mn1 O2 C15 O1 0.4(5) . .
Mn1 O2 C15 C9 -179.9(4) . .
C14 C9 C15 O1 1.2(7) . .
C10 C9 C15 O1 -177.5(5) . .
C14 C9 C15 O2 -178.5(5) . .
C10 C9 C15 O2 2.8(7) . .
Mn1 O4 C16 O3 -2.2(5) 1_565 .
Mn1 O4 C16 C11 177.2(4) 1_565 .
C10 C11 C16 O3 2.4(7) . .
C12 C11 C16 O3 -177.7(4) . .
C10 C11 C16 O4 -177.0(4) . .
C12 C11 C16 O4 2.9(7) . .
