#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:05:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179714 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/16/7001641.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_7001641
loop_
_publ_author_name
'Liu, Jian-Qiang'
'Zhang, Ya-Nan'
'Wang, Yao-Yu'
'Jin, Jun-Cheng'
'Lermontova, Elmira Kh.'
'Shi, Qi-Zhen'
_publ_section_title
;
 Interplay of coordinative and supramolecular interactions in formation
 of a series of metal--organic complexes bearing diverse
 dimensionalities
;
_journal_issue                   27
_journal_name_full               'Dalton Transactions'
_journal_page_first              5365
_journal_page_last               5378
_journal_paper_doi               10.1039/b822083b
_journal_year                    2009
_chemical_formula_moiety         'C17 H12 Mn N4 O5, H2 O'
_chemical_formula_sum            'C17 H14 Mn N4 O6'
_chemical_formula_weight         425.26
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                94.888(5)
_cell_angle_beta                 97.642(5)
_cell_angle_gamma                106.120(5)
_cell_formula_units_Z            2
_cell_length_a                   8.407(2)
_cell_length_b                   9.540(3)
_cell_length_c                   11.475(3)
_cell_measurement_reflns_used    3022
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      1.81
_cell_volume                     869.1(4)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    APEX2
_computing_publication_material  APEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX SMART II'
_diffrn_measurement_method       ω
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.1020
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4387
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.81
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_T_max  0.9026
_exptl_absorpt_correction_T_min  0.8365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             434
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0512
_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)+(0.0600P)²+0.9475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1409
_reflns_number_gt                1693
_reflns_number_total             3022
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822083b.txt
_cod_data_source_block           compound8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7001641
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.68976(9) 0.08723(8) 0.16494(7) 0.0392(3) Uani 1 1 d . . .
N1 N 0.9286(5) 0.0692(4) 0.2854(3) 0.0384(10) Uani 1 1 d . . .
N2 N 0.7180(5) 0.2187(4) 0.3473(4) 0.0392(10) Uani 1 1 d . . .
N3 N 1.1173(6) 0.4017(5) 0.7218(4) 0.0541(12) Uani 1 1 d . . .
H3B H 1.0752 0.4558 0.7649 0.065 Uiso 1 1 calc R . .
N4 N 1.2968(5) 0.2842(5) 0.6681(4) 0.0491(12) Uani 1 1 d . . .
O1 O 0.5258(4) -0.1046(4) 0.2299(3) 0.0572(10) Uani 1 1 d . . .
H1B H 0.6059 -0.1280 0.2601 0.086 Uiso 1 1 d R . .
H1C H 0.4569 -0.1740 0.1867 0.086 Uiso 1 1 d R . .
O2 O 0.4866(4) 0.1669(4) 0.1048(3) 0.0532(10) Uani 1 1 d . . .
O3 O 0.2620(4) 0.0473(4) -0.0269(3) 0.0601(11) Uani 1 1 d . . .
O4 O -0.1514(4) 0.2879(3) 0.1163(3) 0.0419(8) Uani 1 1 d . . .
O5 O 0.0847(4) 0.4692(4) 0.1547(3) 0.0553(10) Uani 1 1 d . . .
C1 C 1.0267(6) -0.0089(5) 0.2539(5) 0.0411(13) Uani 1 1 d . . .
H1A H 0.9932 -0.0696 0.1818 0.049 Uiso 1 1 calc R . .
C2 C 1.1783(6) -0.0055(5) 0.3230(5) 0.0461(14) Uani 1 1 d . . .
H2 H 1.2441 -0.0623 0.2978 0.055 Uiso 1 1 calc R . .
C3 C 1.2267(6) 0.0846(5) 0.4295(5) 0.0439(13) Uani 1 1 d . . .
H3 H 1.3280 0.0909 0.4766 0.053 Uiso 1 1 calc R . .
C4 C 1.1256(6) 0.1659(5) 0.4668(4) 0.0371(12) Uani 1 1 d . . .
C5 C 1.1606(6) 0.2582(5) 0.5777(5) 0.0376(12) Uani 1 1 d . . .
C6 C 1.2633(7) 0.3700(6) 0.7507(5) 0.0530(15) Uani 1 1 d . . .
H6 H 1.3339 0.4059 0.8230 0.064 Uiso 1 1 calc R . .
C7 C 1.0494(6) 0.3296(5) 0.6093(4) 0.0414(13) Uani 1 1 d . . .
C8 C 0.8935(6) 0.3210(5) 0.5363(4) 0.0375(12) Uani 1 1 d . . .
C9 C 0.7717(7) 0.3844(6) 0.5680(5) 0.0501(14) Uani 1 1 d . . .
H9 H 0.7884 0.4398 0.6416 0.060 Uiso 1 1 calc R . .
C10 C 0.6280(7) 0.3638(6) 0.4894(5) 0.0547(15) Uani 1 1 d . . .
H10 H 0.5447 0.4037 0.5094 0.066 Uiso 1 1 calc R . .
C11 C 0.6077(6) 0.2829(6) 0.3797(5) 0.0499(14) Uani 1 1 d . . .
H11 H 0.5111 0.2732 0.3259 0.060 Uiso 1 1 calc R . .
C12 C 0.8611(6) 0.2360(5) 0.4257(4) 0.0352(12) Uani 1 1 d . . .
C13 C 0.9756(6) 0.1561(5) 0.3911(4) 0.0339(11) Uani 1 1 d . . .
C14 C 0.3409(6) 0.1503(5) 0.0524(5) 0.0370(12) Uani 1 1 d . . .
C15 C 0.2569(6) 0.2608(5) 0.0903(4) 0.0401(13) Uani 1 1 d . . .
H15 H 0.3237 0.3512 0.1302 0.048 Uiso 1 1 calc R . .
C16 C 0.0933(6) 0.2376(5) 0.0706(4) 0.0361(12) Uani 1 1 d . . .
H16 H 0.0284 0.1509 0.0239 0.043 Uiso 1 1 calc R . .
C17 C 0.0041(6) 0.3393(5) 0.1171(4) 0.0371(12) Uani 1 1 d . . .
O6 O 0.3611(5) 0.6421(5) 0.0756(4) 0.0941(16) Uani 1 1 d . . .
H6WB H 0.3473 0.6681 0.0091 0.141 Uiso 1 1 d R . .
H6WA H 0.2929 0.6670 0.1160 0.141 Uiso 1 1 d 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'
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
_geom_angle_publ_flag
O3 Mn1 O2 110.59(15) 2_655 . ?
O3 Mn1 O4 93.29(13) 2_655 1_655 ?
O2 Mn1 O4 85.88(13) . 1_655 ?
O3 Mn1 O1 92.12(14) 2_655 . ?
O2 Mn1 O1 92.94(14) . . ?
O4 Mn1 O1 174.53(13) 1_655 . ?
O3 Mn1 N2 160.34(15) 2_655 . ?
O2 Mn1 N2 89.00(14) . . ?
O4 Mn1 N2 86.25(12) 1_655 . ?
O1 Mn1 N2 88.39(13) . . ?
O3 Mn1 N1 89.32(14) 2_655 . ?
O2 Mn1 N1 159.25(14) . . ?
O4 Mn1 N1 87.21(13) 1_655 . ?
O1 Mn1 N1 92.09(13) . . ?
N2 Mn1 N1 71.03(14) . . ?
C1 N1 C13 118.4(4) . . ?
C1 N1 Mn1 125.0(3) . . ?
C13 N1 Mn1 116.3(3) . . ?
C11 N2 C12 117.9(4) . . ?
C11 N2 Mn1 124.3(4) . . ?
C12 N2 Mn1 117.7(3) . . ?
C6 N3 C7 105.9(4) . . ?
C6 N3 H3B 127.0 . . ?
C7 N3 H3B 127.0 . . ?
C6 N4 C5 103.5(4) . . ?
Mn1 O1 H1B 91.9 . . ?
Mn1 O1 H1C 124.2 . . ?
H1B O1 H1C 111.5 . . ?
C14 O2 Mn1 152.7(3) . . ?
C14 O3 Mn1 139.0(3) . 2_655 ?
C17 O4 Mn1 134.5(3) . 1_455 ?
N1 C1 C2 123.6(4) . . ?
N1 C1 H1A 118.2 . . ?
C2 C1 H1A 118.2 . . ?
C3 C2 C1 117.7(5) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C2 C3 C4 120.4(5) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C13 117.9(4) . . ?
C3 C4 C5 124.9(5) . . ?
C13 C4 C5 117.1(4) . . ?
C7 C5 N4 110.7(4) . . ?
C7 C5 C4 120.8(5) . . ?
N4 C5 C4 128.4(5) . . ?
N4 C6 N3 114.1(5) . . ?
N4 C6 H6 122.9 . . ?
N3 C6 H6 122.9 . . ?
C5 C7 N3 105.7(5) . . ?
C5 C7 C8 124.2(4) . . ?
N3 C7 C8 130.1(5) . . ?
C9 C8 C12 118.3(5) . . ?
C9 C8 C7 126.1(5) . . ?
C12 C8 C7 115.6(4) . . ?
C10 C9 C8 119.1(5) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C9 C10 C11 119.2(5) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
N2 C11 C10 123.6(5) . . ?
N2 C11 H11 118.2 . . ?
C10 C11 H11 118.2 . . ?
N2 C12 C8 121.8(4) . . ?
N2 C12 C13 116.9(4) . . ?
C8 C12 C13 121.3(5) . . ?
N1 C13 C4 121.9(4) . . ?
N1 C13 C12 117.1(4) . . ?
C4 C13 C12 121.0(4) . . ?
O3 C14 O2 124.6(5) . . ?
O3 C14 C15 118.6(4) . . ?
O2 C14 C15 116.7(4) . . ?
C16 C15 C14 123.7(4) . . ?
C16 C15 H15 118.2 . . ?
C14 C15 H15 118.2 . . ?
C15 C16 C17 125.1(4) . . ?
C15 C16 H16 117.5 . . ?
C17 C16 H16 117.5 . . ?
O5 C17 O4 123.3(5) . . ?
O5 C17 C16 119.2(4) . . ?
O4 C17 C16 117.5(4) . . ?
H6WB O6 H6WA 108.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O3 2.106(3) 2_655 ?
Mn1 O2 2.113(4) . ?
Mn1 O4 2.173(3) 1_655 ?
Mn1 O1 2.216(3) . ?
Mn1 N2 2.294(4) . ?
Mn1 N1 2.338(4) . ?
N1 C1 1.319(6) . ?
N1 C13 1.355(6) . ?
N2 C11 1.320(6) . ?
N2 C12 1.364(6) . ?
N3 C6 1.350(7) . ?
N3 C7 1.379(6) . ?
N3 H3B 0.8600 . ?
N4 C6 1.309(6) . ?
N4 C5 1.390(6) . ?
O1 H1B 0.8115 . ?
O1 H1C 0.8213 . ?
O2 C14 1.252(6) . ?
O3 C14 1.248(5) . ?
O3 Mn1 2.106(3) 2_655 ?
O4 C17 1.261(5) . ?
O4 Mn1 2.173(3) 1_455 ?
O5 C17 1.243(5) . ?
C1 C2 1.400(7) . ?
C1 H1A 0.9300 . ?
C2 C3 1.376(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(6) . ?
C3 H3 0.9300 . ?
C4 C13 1.408(7) . ?
C4 C5 1.431(7) . ?
C5 C7 1.367(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.436(7) . ?
C8 C9 1.396(6) . ?
C8 C12 1.398(6) . ?
C9 C10 1.363(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.383(7) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.456(6) . ?
C14 C15 1.489(6) . ?
C15 C16 1.316(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.487(6) . ?
C16 H16 0.9300 . ?
O6 H6WB 0.8264 . ?
O6 H6WA 0.8529 . ?
