#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:38:26 +0300 (Wed, 05 Apr 2017) $
#$Revision: 195044 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/77/7227718.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_7227718
loop_
_publ_author_name
'Ye, Run-Ping'
'Zhang, Xin'
'Qin, Ye-Yan'
'Yao, Yuan-Gen'
_publ_section_title
;
 Combined influence of hydrogen bonds and π--π interactions on the
 assembly of five manganese coordination polymers with magnetic properties
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1658
_journal_paper_doi               10.1039/C7CE00004A
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C22 H19 Mn N2 O7, H2 O'
_chemical_formula_sum            'C22 H21 Mn N2 O8'
_chemical_formula_weight         496.35
_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
_audit_update_record
;
2017-01-23 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                97.791(2)
_cell_angle_beta                 106.850(3)
_cell_angle_gamma                114.222(3)
_cell_formula_units_Z            2
_cell_length_a                   10.088(3)
_cell_length_b                   10.160(3)
_cell_length_c                   13.027(4)
_cell_measurement_reflns_used    3461
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.3511
_cell_volume                     1114.7(6)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13766
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.468
_diffrn_reflns_theta_min         2.351
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       piece
_exptl_crystal_F_000             658
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         5006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0604P)²+0.2605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1004
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4633
_reflns_number_total             5006
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce00004a2.cif
_cod_data_source_block           Compound-4
_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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7227715--7227719.cif.
;
_cod_database_code               7227718
_shelx_shelxl_version_number     2014/7
_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_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Mn1 Mn 0.92622(2) 0.74984(2) 0.03078(2) 0.02814(9) Uani 1 1 d . .
O1 O 1.07264(14) 0.83498(15) -0.06661(12) 0.0439(3) Uani 1 1 d . .
O1W O 0.78753(14) 0.51782(13) -0.07294(11) 0.0422(3) Uani 1 1 d . .
H1WA H 0.6883 0.4912 -0.0947 0.063 Uiso 1 1 d R U
H1WB H 0.8063 0.4590 -0.0356 0.063 Uiso 1 1 d R U
O2 O 1.17012(13) 0.72298(13) 0.04057(10) 0.0365(3) Uani 1 1 d . .
O2W O 1.04179(14) 0.98142(13) 0.14281(10) 0.0392(3) Uani 1 1 d . .
H2WA H 1.0587 0.9803 0.2115 0.059 Uiso 1 1 d R U
H2WB H 0.9826 1.0231 0.1244 0.059 Uiso 1 1 d R U
O3 O 1.68645(15) 0.74640(17) 0.04759(12) 0.0484(3) Uani 1 1 d . .
O4 O 1.75365(13) 0.79403(14) -0.09342(11) 0.0398(3) Uani 1 1 d . .
O5 O 1.13635(15) 0.9220(2) -0.38102(12) 0.0615(4) Uani 1 1 d . .
N1 N 0.95864(15) 0.68170(15) 0.18906(10) 0.0320(3) Uani 1 1 d . .
N2 N 1.40096(15) 0.99031(16) -0.30141(11) 0.0334(3) Uani 1 1 d . .
C1 C 1.17362(16) 0.79172(16) -0.03227(12) 0.0285(3) Uani 1 1 d . .
C2 C 1.66317(17) 0.78158(17) -0.04133(14) 0.0332(3) Uani 1 1 d . .
C3 C 1.41654(16) 0.78600(16) -0.04085(12) 0.0280(3) Uani 1 1 d . .
H3 H 1.4216 0.7431 0.0180 0.034 Uiso 1 1 calc R U
C4 C 1.29628(16) 0.82215(15) -0.08216(12) 0.0265(3) Uani 1 1 d . .
C5 C 1.28990(16) 0.88905(17) -0.16845(12) 0.0289(3) Uani 1 1 d . .
H5 H 1.2104 0.9148 -0.1945 0.035 Uiso 1 1 calc R U
C6 C 1.40210(16) 0.91764(17) -0.21606(12) 0.0285(3) Uani 1 1 d . .
C7 C 1.52074(17) 0.87843(17) -0.17602(12) 0.0303(3) Uani 1 1 d . .
H7 H 1.5949 0.8953 -0.2084 0.036 Uiso 1 1 calc R U
C8 C 1.52893(16) 0.81436(16) -0.08801(12) 0.0283(3) Uani 1 1 d . .
C9 C 1.27078(19) 0.9904(2) -0.37466(13) 0.0377(3) Uani 1 1 d . .
C10 C 1.54666(19) 1.0850(2) -0.31528(14) 0.0417(4) Uani 1 1 d . .
H10A H 1.5936 1.0255 -0.3376 0.050 Uiso 1 1 calc R U
H10B H 1.6226 1.1650 -0.2467 0.050 Uiso 1 1 calc R U
C11 C 1.4898(2) 1.1475(2) -0.40709(14) 0.0416(4) Uani 1 1 d . .
C12 C 1.3289(2) 1.0892(2) -0.44236(13) 0.0376(3) Uani 1 1 d . .
C13 C 1.2452(2) 1.1256(2) -0.52824(15) 0.0491(4) Uani 1 1 d . .
H13 H 1.1364 1.0844 -0.5524 0.059 Uiso 1 1 calc R U
C14 C 1.3287(3) 1.2253(3) -0.57689(17) 0.0599(5) Uani 1 1 d . .
H14 H 1.2757 1.2523 -0.6343 0.072 Uiso 1 1 calc R U
C15 C 1.4897(3) 1.2847(3) -0.5408(2) 0.0681(6) Uani 1 1 d . .
H15 H 1.5439 1.3520 -0.5740 0.082 Uiso 1 1 calc R U
C16 C 1.5729(3) 1.2461(3) -0.45573(19) 0.0628(6) Uani 1 1 d . .
H16 H 1.6814 1.2856 -0.4324 0.075 Uiso 1 1 calc R U
C17 C 0.9245(2) 0.7388(2) 0.26986(14) 0.0433(4) Uani 1 1 d . .
H17 H 0.9067 0.8212 0.2661 0.052 Uiso 1 1 calc R U
C18 C 0.9144(3) 0.6814(3) 0.35889(16) 0.0541(5) Uani 1 1 d . .
H18 H 0.8906 0.7253 0.4136 0.065 Uiso 1 1 calc R U
C19 C 0.9396(2) 0.5583(2) 0.36680(15) 0.0465(4) Uani 1 1 d . .
C20 C 0.9827(2) 0.5039(2) 0.28606(14) 0.0431(4) Uani 1 1 d . .
H20 H 1.0065 0.4250 0.2901 0.052 Uiso 1 1 calc R U
C21 C 0.9904(2) 0.56738(18) 0.19935(13) 0.0377(3) Uani 1 1 d . .
H21 H 1.0190 0.5289 0.1455 0.045 Uiso 1 1 calc R U
C22 C 0.9221(3) 0.4856(3) 0.45938(18) 0.0635(6) Uani 1 1 d . .
H22A H 0.8724 0.5250 0.4992 0.076 Uiso 1 1 calc R U
H22B H 0.8543 0.3776 0.4267 0.076 Uiso 1 1 calc R U
O3W O 0.4698(2) 0.3880(3) -0.17785(19) 0.0942(7) Uani 1 1 d G .
H3WA H 0.4230 0.3765 -0.1324 0.141 Uiso 1 1 d G U
H3WB H 0.4323 0.4255 -0.2257 0.141 Uiso 1 1 d G U
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
O1W Mn1 O2W 172.65(5) . .
O1W Mn1 O1 97.82(5) . .
O2W Mn1 O1 88.78(5) . .
O1W Mn1 N1 92.33(5) . .
O2W Mn1 N1 85.10(5) . .
O1 Mn1 N1 135.89(5) . .
O1W Mn1 O4 85.70(5) . 1_455
O2W Mn1 O4 91.83(5) . 1_455
O1 Mn1 O4 83.82(5) . 1_455
N1 Mn1 O4 139.92(5) . 1_455
O1W Mn1 O3 89.82(5) . 1_455
O2W Mn1 O3 83.11(5) . 1_455
O1 Mn1 O3 137.23(4) . 1_455
N1 Mn1 O3 85.27(5) . 1_455
O4 Mn1 O3 54.73(4) 1_455 1_455
C1 O1 Mn1 100.71(9) . .
Mn1 O1W H1WA 110.4 . .
Mn1 O1W H1WB 110.2 . .
H1WA O1W H1WB 108.6 . .
Mn1 O2W H2WA 110.3 . .
Mn1 O2W H2WB 110.0 . .
H2WA O2W H2WB 108.6 . .
C2 O3 Mn1 87.02(9) . 1_655
C2 O4 Mn1 97.23(10) . 1_655
C17 N1 C21 117.13(13) . .
C17 N1 Mn1 120.72(11) . .
C21 N1 Mn1 121.45(10) . .
C9 N2 C6 125.78(13) . .
C9 N2 C10 112.50(13) . .
C6 N2 C10 121.59(12) . .
O2 C1 O1 120.64(13) . .
O2 C1 C4 120.89(13) . .
O1 C1 C4 118.46(13) . .
O3 C2 O4 120.93(14) . .
O3 C2 C8 120.79(14) . .
O4 C2 C8 118.27(14) . .
C8 C3 C4 119.56(13) . .
C8 C3 H3 120.2 . .
C4 C3 H3 120.2 . .
C5 C4 C3 120.48(13) . .
C5 C4 C1 119.33(13) . .
C3 C4 C1 120.18(13) . .
C4 C5 C6 120.20(13) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
C5 C6 C7 119.20(13) . .
C5 C6 N2 121.13(13) . .
C7 C6 N2 119.63(13) . .
C8 C7 C6 120.53(13) . .
C8 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
C3 C8 C7 119.99(13) . .
C3 C8 C2 120.18(13) . .
C7 C8 C2 119.78(13) . .
O5 C9 N2 126.10(16) . .
O5 C9 C12 127.72(15) . .
N2 C9 C12 106.18(14) . .
N2 C10 C11 102.48(13) . .
N2 C10 H10A 111.3 . .
C11 C10 H10A 111.3 . .
N2 C10 H10B 111.3 . .
C11 C10 H10B 111.3 . .
H10A C10 H10B 109.2 . .
C16 C11 C12 120.60(17) . .
C16 C11 C10 129.94(18) . .
C12 C11 C10 109.46(14) . .
C11 C12 C13 121.58(17) . .
C11 C12 C9 109.35(14) . .
C13 C12 C9 129.06(17) . .
C14 C13 C12 117.88(19) . .
C14 C13 H13 121.1 . .
C12 C13 H13 121.1 . .
C15 C14 C13 120.48(19) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
C14 C15 C16 121.4(2) . .
C14 C15 H15 119.3 . .
C16 C15 H15 119.3 . .
C11 C16 C15 118.0(2) . .
C11 C16 H16 121.0 . .
C15 C16 H16 121.0 . .
N1 C17 C18 122.98(17) . .
N1 C17 H17 118.5 . .
C18 C17 H17 118.5 . .
C17 C18 C19 119.97(17) . .
C17 C18 H18 120.0 . .
C19 C18 H18 120.0 . .
C20 C19 C18 116.96(15) . .
C20 C19 C22 120.70(19) . .
C18 C19 C22 122.34(19) . .
C21 C20 C19 119.63(16) . .
C21 C20 H20 120.2 . .
C19 C20 H20 120.2 . .
N1 C21 C20 123.17(15) . .
N1 C21 H21 118.4 . .
C20 C21 H21 118.4 . .
C22 C22 C19 111.8(2) 2_766 .
C22 C22 H22A 109.3 2_766 .
C19 C22 H22A 109.3 . .
C22 C22 H22B 109.3 2_766 .
C19 C22 H22B 109.3 . .
H22A C22 H22B 107.9 . .
H3WA O3W H3WB 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1W 2.1619(13) .
Mn1 O2W 2.2038(13) .
Mn1 O1 2.2079(12) .
Mn1 N1 2.2404(13) .
Mn1 O4 2.2485(12) 1_455
Mn1 O3 2.4779(15) 1_455
O1 C1 1.2600(19) .
O1W H1WA 0.8649 .
O1W H1WB 0.8646 .
O2 C1 1.2522(18) .
O2W H2WA 0.8636 .
O2W H2WB 0.8634 .
O3 C2 1.244(2) .
O3 Mn1 2.4779(15) 1_655
O4 C2 1.2638(19) .
O4 Mn1 2.2484(13) 1_655
O5 C9 1.214(2) .
N1 C17 1.331(2) .
N1 C21 1.339(2) .
N2 C9 1.382(2) .
N2 C6 1.4155(19) .
N2 C10 1.469(2) .
C1 C4 1.5020(19) .
C2 C8 1.504(2) .
C3 C8 1.389(2) .
C3 C4 1.392(2) .
C3 H3 0.9300 .
C4 C5 1.390(2) .
C5 C6 1.391(2) .
C5 H5 0.9300 .
C6 C7 1.396(2) .
C7 C8 1.392(2) .
C7 H7 0.9300 .
C9 C12 1.478(2) .
C10 C11 1.507(2) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C16 1.378(3) .
C11 C12 1.379(2) .
C12 C13 1.387(2) .
C13 C14 1.386(3) .
C13 H13 0.9300 .
C14 C15 1.378(4) .
C14 H14 0.9300 .
C15 C16 1.391(3) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C18 1.378(2) .
C17 H17 0.9300 .
C18 C19 1.386(3) .
C18 H18 0.9300 .
C19 C20 1.381(3) .
C19 C22 1.513(2) .
C20 C21 1.380(2) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C22 1.499(4) 2_766
C22 H22A 0.9700 .
C22 H22B 0.9700 .
O3W H3WA 0.8497 .
O3W H3WB 0.8501 .
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
Mn1 O1 C1 O2 -1.33(17) . .
Mn1 O1 C1 C4 177.62(11) . .
Mn1 O3 C2 O4 2.82(16) 1_655 .
Mn1 O3 C2 C8 -175.57(13) 1_655 .
Mn1 O4 C2 O3 -3.13(18) 1_655 .
Mn1 O4 C2 C8 175.30(11) 1_655 .
C8 C3 C4 C5 -1.3(2) . .
C8 C3 C4 C1 179.81(13) . .
O2 C1 C4 C5 175.42(14) . .
O1 C1 C4 C5 -3.5(2) . .
O2 C1 C4 C3 -5.7(2) . .
O1 C1 C4 C3 175.34(14) . .
C3 C4 C5 C6 1.4(2) . .
C1 C4 C5 C6 -179.76(13) . .
C4 C5 C6 C7 0.0(2) . .
C4 C5 C6 N2 -177.84(13) . .
C9 N2 C6 C5 -25.5(2) . .
C10 N2 C6 C5 150.00(16) . .
C9 N2 C6 C7 156.68(16) . .
C10 N2 C6 C7 -27.8(2) . .
C5 C6 C7 C8 -1.3(2) . .
N2 C6 C7 C8 176.51(14) . .
C4 C3 C8 C7 0.0(2) . .
C4 C3 C8 C2 177.59(13) . .
C6 C7 C8 C3 1.4(2) . .
C6 C7 C8 C2 -176.27(13) . .
O3 C2 C8 C3 -8.8(2) . .
O4 C2 C8 C3 172.80(14) . .
O3 C2 C8 C7 168.87(15) . .
O4 C2 C8 C7 -9.6(2) . .
C6 N2 C9 O5 -4.1(3) . .
C10 N2 C9 O5 180.00(19) . .
C6 N2 C9 C12 176.03(14) . .
C10 N2 C9 C12 0.15(19) . .
C9 N2 C10 C11 0.95(19) . .
C6 N2 C10 C11 -175.13(14) . .
N2 C10 C11 C16 178.9(2) . .
N2 C10 C11 C12 -1.8(2) . .
C16 C11 C12 C13 0.8(3) . .
C10 C11 C12 C13 -178.59(17) . .
C16 C11 C12 C9 -178.60(19) . .
C10 C11 C12 C9 2.0(2) . .
O5 C9 C12 C11 178.8(2) . .
N2 C9 C12 C11 -1.3(2) . .
O5 C9 C12 C13 -0.6(3) . .
N2 C9 C12 C13 179.28(18) . .
C11 C12 C13 C14 -1.1(3) . .
C9 C12 C13 C14 178.20(19) . .
C12 C13 C14 C15 0.5(3) . .
C13 C14 C15 C16 0.5(4) . .
C12 C11 C16 C15 0.1(3) . .
C10 C11 C16 C15 179.4(2) . .
C14 C15 C16 C11 -0.8(4) . .
C21 N1 C17 C18 -2.8(3) . .
Mn1 N1 C17 C18 167.71(16) . .
N1 C17 C18 C19 -0.3(3) . .
C17 C18 C19 C20 3.5(3) . .
C17 C18 C19 C22 -176.9(2) . .
C18 C19 C20 C21 -3.5(3) . .
C22 C19 C20 C21 176.84(18) . .
C17 N1 C21 C20 2.8(3) . .
Mn1 N1 C21 C20 -167.70(13) . .
C19 C20 C21 N1 0.4(3) . .
C20 C19 C22 C22 69.7(4) . 2_766
C18 C19 C22 C22 -109.9(3) . 2_766
