#------------------------------------------------------------------------------
#$Date: 2016-03-05 10:08:54 +0100 (Sat 05 de Mar de 2016) $
#$Revision: 177756 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/39/7223921.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_7223921
loop_
_publ_author_name
'Yu, Tiantian'
'Wang, Shimin'
'Li, Xuemin'
'Gao, Xiaoli'
'Zhou, Chunlin'
'Cheng, Jiajia'
'Li, Baojun'
'Li, Jinpeng'
'Chang, Junbiao'
'Hou, Hongwei'
'Liu, Zhongyi'
_publ_section_title
;
 Roles of temperature, solvent, M/L ratios and anion in preparing
 complexes containing a Himta ligand
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1350
_journal_paper_doi               10.1039/C5CE02277K
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C16 H28 Mn N10 O10'
_chemical_formula_weight         575.42
_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
_audit_update_record
;
2016-01-08 deposited with the CCDC.
2016-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                94.66(3)
_cell_angle_beta                 107.53(3)
_cell_angle_gamma                95.54(3)
_cell_formula_units_Z            1
_cell_length_a                   7.8231(16)
_cell_length_b                   9.0961(18)
_cell_length_c                   9.2962(19)
_cell_measurement_reflns_used    2143
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.9030
_cell_measurement_theta_min      2.2648
_cell_volume                     623.6(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  Saturn724
_diffrn_measurement_method       dtprofit.ref
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5509
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_T_max  0.8894
_exptl_absorpt_correction_T_min  0.8894
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             299
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0396
_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)+(0.0409P)²+0.3034P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0927
_reflns_number_gt                1952
_reflns_number_total             2190
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce02277k2.cif
_cod_data_source_block           7
_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 7223915--7223923.cif.
;
_cod_original_cell_volume        623.6(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7223921
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
C1 C 0.5779(4) 0.3651(3) -0.1780(3) 0.0395(6) Uani 1 1 d .
H1 H 0.4937 0.2824 -0.2239 0.047 Uiso 1 1 calc R
C2 C 0.7466(4) 0.5716(3) -0.1430(3) 0.0462(7) Uani 1 1 d .
H2 H 0.8027 0.6603 -0.1603 0.055 Uiso 1 1 calc R
C3 C 0.7762(4) 0.5202(3) -0.0058(3) 0.0489(7) Uani 1 1 d .
H3 H 0.8548 0.5663 0.0866 0.059 Uiso 1 1 calc R
C4 C 0.6483(4) 0.2924(3) 0.0858(3) 0.0426(7) Uani 1 1 d .
H4A H 0.5219 0.2527 0.0608 0.051 Uiso 1 1 calc R
H4B H 0.6823 0.3528 0.1834 0.051 Uiso 1 1 calc R
C5 C 0.7584(3) 0.1659(3) 0.1002(3) 0.0332(6) Uani 1 1 d .
C6 C 0.8928(3) 0.1342(3) 0.2220(3) 0.0338(6) Uani 1 1 d .
H6 H 0.9486 0.1939 0.3135 0.041 Uiso 1 1 calc R
C7 C 1.0341(3) -0.1032(3) 0.2719(3) 0.0352(6) Uani 1 1 d .
H7A H 1.1424 -0.0471 0.3432 0.042 Uiso 1 1 calc R
H7B H 1.0709 -0.1734 0.2063 0.042 Uiso 1 1 calc R
C8 C 0.9276(3) -0.1883(3) 0.3593(3) 0.0299(5) Uani 1 1 d .
H5W H 0.822(5) 0.414(4) -0.495(4) 0.067(11) Uiso 1 1 d .
H7W H 0.335(4) 0.222(4) -0.494(4) 0.066(10) Uiso 1 1 d .
H9W H 0.452(5) 0.019(4) 0.222(5) 0.082(13) Uiso 1 1 d .
H5WA H 0.813(4) 0.538(4) -0.556(4) 0.057(11) Uiso 1 1 d .
H7WA H 0.442(4) 0.201(3) -0.581(3) 0.048(9) Uiso 1 1 d .
H9WA H 0.608(6) 0.006(4) 0.335(5) 0.090(14) Uiso 1 1 d .
Mn1 Mn 0.5000 0.5000 -0.5000 0.02658(17) Uani 1 2 d S
N1 N 0.6213(3) 0.4730(2) -0.2521(2) 0.0340(5) Uani 1 1 d .
N2 N 0.6687(3) 0.3881(2) -0.0296(2) 0.0341(5) Uani 1 1 d .
N3 N 0.9267(3) -0.0020(2) 0.1804(2) 0.0312(5) Uani 1 1 d .
N4 N 0.8195(3) -0.0548(2) 0.0397(2) 0.0389(5) Uani 1 1 d .
N5 N 0.7169(3) 0.0486(2) -0.0092(2) 0.0390(5) Uani 1 1 d .
O1 O 0.9782(2) -0.3087(2) 0.3981(2) 0.0510(5) Uani 1 1 d .
O2 O 0.8011(2) -0.13214(19) 0.3873(2) 0.0402(4) Uani 1 1 d .
O5 O 0.7553(3) 0.4668(2) -0.5428(2) 0.0402(5) Uani 1 1 d .
O7 O 0.3985(3) 0.2650(2) -0.5487(2) 0.0412(5) Uani 1 1 d .
O9 O 0.5075(3) 0.0416(2) 0.3128(3) 0.0536(6) 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'
Mn Mn 0.3368 0.7283 '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'
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
N1 C1 N2 112.3(2) . .
N1 C1 H1 123.8 . .
N2 C1 H1 123.8 . .
C3 C2 N1 109.6(2) . .
C3 C2 H2 125.2 . .
N1 C2 H2 125.2 . .
C2 C3 N2 106.6(2) . .
C2 C3 H3 126.7 . .
N2 C3 H3 126.7 . .
N2 C4 C5 114.2(2) . .
N2 C4 H4A 108.7 . .
C5 C4 H4A 108.7 . .
N2 C4 H4B 108.7 . .
C5 C4 H4B 108.7 . .
H4A C4 H4B 107.6 . .
N5 C5 C6 108.2(2) . .
N5 C5 C4 121.5(2) . .
C6 C5 C4 129.7(2) . .
N3 C6 C5 104.8(2) . .
N3 C6 H6 127.6 . .
C5 C6 H6 127.6 . .
N3 C7 C8 111.43(19) . .
N3 C7 H7A 109.3 . .
C8 C7 H7A 109.3 . .
N3 C7 H7B 109.3 . .
C8 C7 H7B 109.3 . .
H7A C7 H7B 108.0 . .
O2 C8 O1 125.6(2) . .
O2 C8 C7 118.3(2) . .
O1 C8 C7 116.2(2) . .
O7 Mn1 O7 180 . 2_664
O7 Mn1 O5 93.30(9) . .
O7 Mn1 O5 86.70(9) 2_664 .
O7 Mn1 O5 86.70(9) . 2_664
O7 Mn1 O5 93.30(9) 2_664 2_664
O5 Mn1 O5 180 . 2_664
O7 Mn1 N1 89.74(8) . 2_664
O7 Mn1 N1 90.26(8) 2_664 2_664
O5 Mn1 N1 88.88(8) . 2_664
O5 Mn1 N1 91.12(8) 2_664 2_664
O7 Mn1 N1 90.26(8) . .
O7 Mn1 N1 89.74(8) 2_664 .
O5 Mn1 N1 91.12(8) . .
O5 Mn1 N1 88.88(8) 2_664 .
N1 Mn1 N1 180 2_664 .
C1 N1 C2 104.8(2) . .
C1 N1 Mn1 127.80(17) . .
C2 N1 Mn1 127.24(17) . .
C1 N2 C3 106.6(2) . .
C1 N2 C4 126.3(2) . .
C3 N2 C4 127.0(2) . .
N4 N3 C6 111.1(2) . .
N4 N3 C7 118.3(2) . .
C6 N3 C7 129.5(2) . .
N5 N4 N3 106.63(19) . .
N4 N5 C5 109.2(2) . .
Mn1 O5 H5W 121(3) . .
Mn1 O5 H5WA 117(2) . .
H5W O5 H5WA 109(3) . .
Mn1 O7 H7W 121(2) . .
Mn1 O7 H7WA 128(2) . .
H7W O7 H7WA 106(3) . .
H9W O9 H9WA 110(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.319(3) .
C1 N2 1.337(3) .
C1 H1 0.9300 .
C2 C3 1.356(4) .
C2 N1 1.370(3) .
C2 H2 0.9300 .
C3 N2 1.360(3) .
C3 H3 0.9300 .
C4 N2 1.470(3) .
C4 C5 1.494(3) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 N5 1.355(3) .
C5 C6 1.365(3) .
C6 N3 1.343(3) .
C6 H6 0.9300 .
C7 N3 1.457(3) .
C7 C8 1.530(3) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 O2 1.241(3) .
C8 O1 1.244(3) .
Mn1 O7 2.1686(19) .
Mn1 O7 2.1686(19) 2_664
Mn1 O5 2.1939(19) .
Mn1 O5 2.1939(19) 2_664
Mn1 N1 2.256(2) 2_664
Mn1 N1 2.256(2) .
N3 N4 1.343(3) .
N4 N5 1.316(3) .
O5 H5W 0.81(4) .
O5 H5WA 0.79(3) .
O7 H7W 0.89(4) .
O7 H7WA 0.79(3) .
O9 H9W 0.82(4) .
O9 H9WA 0.85(4) .
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
O9 H9WA O2 0.85(4) 2.03(4) 2.859(3) 164(4) .
O9 H9W N5 0.82(4) 2.03(4) 2.843(3) 172(4) 2_655
O7 H7WA O9 0.79(3) 1.88(3) 2.662(3) 170(3) 1_554
O5 H5WA O1 0.79(3) 1.97(4) 2.754(3) 171(3) 1_564
O7 H7W O2 0.89(4) 1.84(4) 2.737(3) 178(3) 2_655
O5 H5W O1 0.81(4) 1.93(4) 2.725(3) 167(3) 2_755
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
N1 C2 C3 N2 0.1(3) .
N2 C4 C5 N5 -71.0(3) .
N2 C4 C5 C6 118.6(3) .
N5 C5 C6 N3 -0.1(3) .
C4 C5 C6 N3 171.3(2) .
N3 C7 C8 O2 -24.3(3) .
N3 C7 C8 O1 156.6(2) .
N2 C1 N1 C2 -0.7(3) .
N2 C1 N1 Mn1 -176.00(16) .
C3 C2 N1 C1 0.3(3) .
C3 C2 N1 Mn1 175.70(19) .
O7 Mn1 N1 C1 -20.2(2) .
O7 Mn1 N1 C1 159.8(2) 2_664
O5 Mn1 N1 C1 -113.5(2) .
O5 Mn1 N1 C1 66.5(2) 2_664
N1 Mn1 N1 C1 78(100) 2_664
O7 Mn1 N1 C2 165.4(2) .
O7 Mn1 N1 C2 -14.6(2) 2_664
O5 Mn1 N1 C2 72.1(2) .
O5 Mn1 N1 C2 -107.9(2) 2_664
N1 Mn1 N1 C2 -97(100) 2_664
N1 C1 N2 C3 0.7(3) .
N1 C1 N2 C4 177.9(2) .
C2 C3 N2 C1 -0.5(3) .
C2 C3 N2 C4 -177.6(2) .
C5 C4 N2 C1 85.0(3) .
C5 C4 N2 C3 -98.4(3) .
C5 C6 N3 N4 -0.1(3) .
C5 C6 N3 C7 -168.5(2) .
C8 C7 N3 N4 -87.0(3) .
C8 C7 N3 C6 80.7(3) .
C6 N3 N4 N5 0.2(3) .
C7 N3 N4 N5 170.1(2) .
N3 N4 N5 C5 -0.3(3) .
C6 C5 N5 N4 0.2(3) .
C4 C5 N5 N4 -172.0(2) .
