#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:12:16 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180494 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/63/7216353.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_7216353
loop_
_publ_author_name
'Lin, Jian-Di'
'Clérac, Rodolphe'
'Rouzières, Mathieu'
'Venkatesan, Munuswamy'
'Chimamkpam, Theresa O.'
'Schmitt, Wolfgang'
_publ_section_title
;
 Exploring the coordination chemistry of bifunctional organoarsonate
 ligands: syntheses and characterisation of coordination polymers that
 contain 4-(1,2,4-triazol-4-yl)phenylarsonic acid
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              7894
_journal_paper_doi               10.1039/C4CE00553H
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C16 H14 As2 Mn N6 O6'
_chemical_formula_sum            'C16 H14 As2 Mn N6 O6'
_chemical_formula_weight         591.11
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-08-22
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.98(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5378(17)
_cell_length_b                   17.151(3)
_cell_length_c                   12.690(3)
_cell_measurement_reflns_used    3423
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.01
_cell_volume                     1844.4(7)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10927
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.01
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.330
_exptl_absorpt_correction_T_max  0.6713
_exptl_absorpt_correction_T_min  0.2763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sphere
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0268P)²+2.5973P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0615
_reflns_number_gt                3092
_reflns_number_total             3423
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00553h2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7216351--7216356.cif.
;
_cod_original_cell_volume        1844.5(6)
_cod_database_code               7216353
#BEGIN Tags that were not found in dictionaries:
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C14(H14), C15(H15), C17(H17), C18(H18), C21(H21),
 C22(H22), C24(H24), C25(H25), C27(H27), C28(H28)
2.b Tetrahedral OH refined with riding coordinates:
 O13(H13), O23(H23)
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -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
Mn1 Mn 0.20572(5) 0.51044(2) 1.00375(3) 0.00947(10) Uani 1 1 d .
As11 As 0.53500(3) -0.004681(15) 0.70556(2) 0.00953(8) Uani 1 1 d .
As21 As 0.00248(3) 1.050444(15) 1.27083(2) 0.00971(8) Uani 1 1 d .
O11 O 0.6629(2) 0.01867(11) 0.62442(16) 0.0155(4) Uani 1 1 d .
O12 O 0.3623(2) -0.03804(11) 0.64429(15) 0.0144(4) Uani 1 1 d .
O13 O 0.6042(2) -0.08096(11) 0.78634(15) 0.0145(4) Uani 1 1 d .
H13 H 0.6946 -0.0938 0.7727 0.022 Uiso 1 1 calc R
O21 O -0.0049(2) 1.02259(11) 1.39722(15) 0.0119(4) Uani 1 1 d .
O22 O 0.1258(2) 1.12206(11) 1.25046(15) 0.0134(4) Uani 1 1 d .
O23 O -0.1818(2) 1.08804(11) 1.22617(15) 0.0138(4) Uani 1 1 d .
H23 H -0.2472 1.0733 1.2664 0.021 Uiso 1 1 calc R
N11 N 0.2832(3) 0.38038(14) 1.02670(19) 0.0157(5) Uani 1 1 d .
N12 N 0.2063(3) 0.32692(15) 1.0842(2) 0.0200(6) Uani 1 1 d .
N13 N 0.3571(3) 0.26289(14) 0.98453(18) 0.0137(5) Uani 1 1 d .
N21 N 0.1862(3) 0.64230(13) 0.98444(18) 0.0144(5) Uani 1 1 d .
N22 N 0.2142(3) 0.68570(14) 0.8973(2) 0.0224(6) Uani 1 1 d .
N23 N 0.1327(3) 0.76402(13) 1.01549(18) 0.0133(5) Uani 1 1 d .
C11 C 0.3723(4) 0.34052(17) 0.9691(2) 0.0177(6) Uani 1 1 d .
H11 H 0.4388 0.3631 0.9226 0.021 Uiso 1 1 calc R
C12 C 0.2516(4) 0.25827(17) 1.0579(2) 0.0187(6) Uani 1 1 d .
H12 H 0.2164 0.2109 1.0858 0.022 Uiso 1 1 calc R
C13 C 0.4141(3) 0.20027(16) 0.9244(2) 0.0145(6) Uani 1 1 d .
C14 C 0.4778(4) 0.21667(17) 0.8315(2) 0.0188(6) Uani 1 1 d .
H14 H 0.4920 0.2692 0.8107 0.023 Uiso 1 1 calc R
C15 C 0.5207(4) 0.15545(17) 0.7690(2) 0.0178(6) Uani 1 1 d .
H15 H 0.5678 0.1661 0.7065 0.021 Uiso 1 1 calc R
C16 C 0.4950(3) 0.07934(16) 0.7977(2) 0.0120(6) Uani 1 1 d .
C17 C 0.4340(4) 0.06383(17) 0.8920(2) 0.0180(6) Uani 1 1 d .
H17 H 0.4177 0.0114 0.9121 0.022 Uiso 1 1 calc R
C18 C 0.3966(4) 0.12405(17) 0.9567(2) 0.0176(6) Uani 1 1 d .
H18 H 0.3594 0.1133 1.0228 0.021 Uiso 1 1 calc R
C21 C 0.1387(4) 0.69034(17) 1.0529(2) 0.0205(7) Uani 1 1 d .
H21 H 0.1117 0.6755 1.1205 0.025 Uiso 1 1 calc R
C22 C 0.1801(4) 0.75769(18) 0.9177(2) 0.0226(7) Uani 1 1 d .
H22 H 0.1874 0.8001 0.8704 0.027 Uiso 1 1 calc R
C23 C 0.0927(3) 0.83199(16) 1.0709(2) 0.0122(6) Uani 1 1 d .
C24 C 0.0050(4) 0.82466(17) 1.1557(2) 0.0166(6) Uani 1 1 d .
H24 H -0.0351 0.7753 1.1734 0.020 Uiso 1 1 calc R
C25 C -0.0230(4) 0.88996(17) 1.2139(2) 0.0163(6) Uani 1 1 d .
H25 H -0.0812 0.8859 1.2729 0.020 Uiso 1 1 calc R
C26 C 0.0344(3) 0.96148(16) 1.1858(2) 0.0123(6) Uani 1 1 d .
C27 C 0.1161(3) 0.96933(16) 1.0990(2) 0.0120(6) Uani 1 1 d .
H27 H 0.1513 1.0192 1.0794 0.014 Uiso 1 1 calc R
C28 C 0.1467(3) 0.90363(16) 1.0406(2) 0.0133(6) Uani 1 1 d .
H28 H 0.2035 0.9079 0.9810 0.016 Uiso 1 1 calc R
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'
As As 0.0499 2.0058 '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
O11 Mn1 O12 107.01(8) 2_656 4_566
O11 Mn1 O21 160.70(8) 2_656 2_547
O11 Mn1 O21 90.87(8) 2_656 4_575
O11 Mn1 N11 89.47(8) 2_656 .
O11 Mn1 N21 83.59(8) 2_656 .
O12 Mn1 O21 162.12(8) 4_566 4_575
O12 Mn1 O21 87.46(7) 4_566 2_547
O12 Mn1 N11 88.20(8) 4_566 .
O12 Mn1 N21 84.29(8) 4_566 .
O21 Mn1 O21 75.22(8) 4_575 2_547
O21 Mn1 N11 91.65(8) 4_575 .
O21 Mn1 N11 104.00(8) 2_547 .
O21 Mn1 N21 98.43(8) 4_575 .
O21 Mn1 N21 85.28(8) 2_547 .
N21 Mn1 N11 167.82(9) . .
O11 As11 O12 113.97(10) . .
O11 As11 O13 110.68(10) . .
O11 As11 C16 112.46(11) . .
O12 As11 O13 103.59(9) . .
O12 As11 C16 109.12(11) . .
O13 As11 C16 106.40(11) . .
O21 As21 O23 106.27(9) . .
O21 As21 C26 109.69(11) . .
O22 As21 O21 117.20(10) . .
O22 As21 O23 104.01(9) . .
O22 As21 C26 111.54(11) . .
O23 As21 C26 107.42(11) . .
As11 O11 Mn1 159.07(12) . 2_646
As11 O12 Mn1 137.01(11) . 4_565
As11 O13 H13 109.5 . .
Mn1 O21 Mn1 104.78(8) 4_576 2_557
As21 O21 Mn1 132.59(10) . 2_557
As21 O21 Mn1 122.63(10) . 4_576
As21 O23 H23 109.5 . .
N12 N11 Mn1 123.53(18) . .
C11 N11 Mn1 127.2(2) . .
C11 N11 N12 107.0(2) . .
C12 N12 N11 106.9(2) . .
C11 N13 C12 103.7(2) . .
C11 N13 C13 127.9(2) . .
C12 N13 C13 127.5(2) . .
N22 N21 Mn1 127.22(17) . .
C21 N21 Mn1 125.66(19) . .
C21 N21 N22 107.0(2) . .
C22 N22 N21 106.7(2) . .
C21 N23 C22 104.1(2) . .
C21 N23 C23 126.5(2) . .
C22 N23 C23 129.3(2) . .
N11 C11 N13 111.1(3) . .
N11 C11 H11 124.4 . .
N13 C11 H11 124.4 . .
N12 C12 N13 111.3(3) . .
N12 C12 H12 124.4 . .
N13 C12 H12 124.4 . .
C14 C13 N13 119.6(3) . .
C18 C13 N13 119.6(3) . .
C18 C13 C14 120.8(3) . .
C13 C14 H14 120.3 . .
C13 C14 C15 119.3(3) . .
C15 C14 H14 120.3 . .
C14 C15 H15 119.9 . .
C16 C15 C14 120.1(3) . .
C16 C15 H15 119.9 . .
C15 C16 As11 120.4(2) . .
C15 C16 C17 119.8(3) . .
C17 C16 As11 119.8(2) . .
C16 C17 H17 119.7 . .
C18 C17 C16 120.5(3) . .
C18 C17 H17 119.7 . .
C13 C18 H18 120.4 . .
C17 C18 C13 119.3(3) . .
C17 C18 H18 120.4 . .
N21 C21 N23 111.2(3) . .
N21 C21 H21 124.4 . .
N23 C21 H21 124.4 . .
N22 C22 N23 110.9(3) . .
N22 C22 H22 124.5 . .
N23 C22 H22 124.5 . .
C24 C23 N23 119.5(3) . .
C28 C23 N23 118.8(3) . .
C28 C23 C24 121.6(3) . .
C23 C24 H24 120.5 . .
C25 C24 C23 119.1(3) . .
C25 C24 H24 120.5 . .
C24 C25 H25 120.2 . .
C24 C25 C26 119.5(3) . .
C26 C25 H25 120.2 . .
C25 C26 As21 118.9(2) . .
C27 C26 As21 119.6(2) . .
C27 C26 C25 121.4(3) . .
C26 C27 H27 120.3 . .
C26 C27 C28 119.5(3) . .
C28 C27 H27 120.3 . .
C23 C28 C27 118.8(3) . .
C23 C28 H28 120.6 . .
C27 C28 H28 120.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O11 2.090(2) 2_656
Mn1 O12 2.148(2) 4_566
Mn1 O21 2.255(2) 2_547
Mn1 O21 2.189(2) 4_575
Mn1 N11 2.335(2) .
Mn1 N21 2.279(2) .
As11 O11 1.639(2) .
As11 O12 1.681(2) .
As11 O13 1.7217(19) .
As11 C16 1.913(3) .
As21 O21 1.6821(19) .
As21 O22 1.6584(19) .
As21 O23 1.7306(19) .
As21 C26 1.908(3) .
O11 Mn1 2.090(2) 2_646
O12 Mn1 2.148(2) 4_565
O13 H13 0.8400 .
O21 Mn1 2.255(2) 2_557
O21 Mn1 2.189(2) 4_576
O23 H23 0.8400 .
N11 N12 1.386(3) .
N11 C11 1.310(4) .
N12 C12 1.295(4) .
N13 C11 1.354(4) .
N13 C12 1.375(4) .
N13 C13 1.436(4) .
N21 N22 1.378(3) .
N21 C21 1.297(4) .
N22 C22 1.302(4) .
N23 C21 1.349(4) .
N23 C22 1.355(4) .
N23 C23 1.424(4) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.386(4) .
C13 C18 1.384(4) .
C14 H14 0.9500 .
C14 C15 1.391(4) .
C15 H15 0.9500 .
C15 C16 1.380(4) .
C16 C17 1.387(4) .
C17 H17 0.9500 .
C17 C18 1.381(4) .
C18 H18 0.9500 .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C24 1.390(4) .
C23 C28 1.383(4) .
C24 H24 0.9500 .
C24 C25 1.378(4) .
C25 H25 0.9500 .
C25 C26 1.384(4) .
C26 C27 1.380(4) .
C27 H27 0.9500 .
C27 C28 1.391(4) .
C28 H28 0.9500 .
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
O13 H13 O22 0.84 1.67 2.508(3) 177.6 3_667
O23 H23 O12 0.84 1.70 2.536(3) 173.6 3_567
