#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:48:35 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179937 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/32/7023295.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_7023295
loop_
_publ_author_name
'Cao, Yanyuan'
'Chen, Yanmei'
'Li, Lei'
'Gao, Dandan'
'Liu, Wei'
'Hu, Hailiang'
'Li, Wu'
'Li, Yahong'
_publ_section_title
;
 A Co16 cluster and a 1-D Mn chain complex supported by benzohydroxamic
 acid.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10912
_journal_page_last               10918
_journal_paper_doi               10.1039/c3dt51140e
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C14 H12 Mn N2 O4, 2(C H4 O)'
_chemical_formula_sum            'C16 H20 Mn N2 O6'
_chemical_formula_weight         391.28
_chemical_name_systematic
;
?
;
_space_group_IT_number           37
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2 -2c'
_symmetry_space_group_name_H-M   'C c c 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.528(4)
_cell_length_b                   17.993(5)
_cell_length_c                   6.5946(16)
_cell_measurement_temperature    296(2)
_cell_volume                     1842.5(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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    0.0418
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6308
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  0.9356
_exptl_absorpt_correction_T_min  0.8065
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         2167
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0626P)²+0.1702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                1684
_reflns_number_total             2167
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51140e.txt
_cod_data_source_block           t
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_database_code               7023295
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x, -y, z+1/2'
'-x, y, z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, 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 0.5000 0.0000 1.91989(16) 0.03884(17) Uani 1 2 d S
O1 O 0.48180(10) 0.07955(10) 1.6662(5) 0.0437(4) Uani 1 1 d .
N1 N 0.39717(14) 0.10607(12) 1.6719(6) 0.0453(5) Uani 1 1 d .
H1 H 0.3821 0.1443 1.6020 0.054 Uiso 1 1 calc R
O2 O 0.36487(13) 0.02005(12) 1.9040(5) 0.0535(5) Uani 1 1 d .
C1 C 0.34170(18) 0.07115(17) 1.7863(5) 0.0447(6) Uani 1 1 d .
C2 C 0.24948(18) 0.09448(17) 1.7794(5) 0.0491(7) Uani 1 1 d .
C3 C 0.2171(2) 0.1452(2) 1.6464(9) 0.0827(13) Uani 1 1 d .
H3 H 0.2535 0.1675 1.5523 0.099 Uiso 1 1 calc R
C7 C 0.1924(2) 0.0603(2) 1.9052(8) 0.0800(12) Uani 1 1 d .
H7 H 0.2123 0.0246 1.9957 0.096 Uiso 1 1 calc R
C5 C 0.0760(3) 0.1291(3) 1.7721(9) 0.0901(15) Uani 1 1 d .
H5 H 0.0175 0.1402 1.7681 0.108 Uiso 1 1 calc R
C6 C 0.1063(3) 0.0774(3) 1.9017(11) 0.1032(17) Uani 1 1 d .
H6 H 0.0686 0.0531 1.9892 0.124 Uiso 1 1 calc R
C4 C 0.1310(3) 0.1641(3) 1.6497(10) 0.0966(16) Uani 1 1 d .
H4 H 0.1111 0.2017 1.5653 0.116 Uiso 1 1 calc R
O3 O 0.4102(2) 0.18967(18) 1.3081(5) 0.0902(9) Uani 1 1 d .
H3A H 0.4396 0.1548 1.2679 0.135 Uiso 1 1 calc R
C8 C 0.3713(4) 0.2216(3) 1.1517(10) 0.130(2) Uani 1 1 d .
H8A H 0.3359 0.2617 1.1991 0.195 Uiso 1 1 calc R
H8B H 0.3360 0.1856 1.0833 0.195 Uiso 1 1 calc R
H8C H 0.4138 0.2405 1.0595 0.195 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'
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
O2 Mn1 O2 174.36(18) 2_655 .
O2 Mn1 O1 91.15(8) 2_655 4_655
O2 Mn1 O1 93.04(10) . 4_655
O2 Mn1 O1 93.04(10) 2_655 3
O2 Mn1 O1 91.15(8) . 3
O1 Mn1 O1 83.86(14) 4_655 3
O2 Mn1 O1 74.24(8) 2_655 2_655
O2 Mn1 O1 101.38(10) . 2_655
O1 Mn1 O1 165.22(8) 4_655 2_655
O1 Mn1 O1 98.88(7) 3 2_655
O2 Mn1 O1 101.38(10) 2_655 .
O2 Mn1 O1 74.24(8) . .
O1 Mn1 O1 98.88(7) 4_655 .
O1 Mn1 O1 165.22(8) 3 .
O1 Mn1 O1 82.19(14) 2_655 .
N1 O1 Mn1 111.4(2) . 3_554
N1 O1 Mn1 108.6(2) . .
Mn1 O1 Mn1 96.97(7) 3_554 .
C1 N1 O1 118.1(3) . .
C1 N1 H1 121.0 . .
O1 N1 H1 121.0 . .
C1 O2 Mn1 115.87(19) . .
O2 C1 N1 121.4(3) . .
O2 C1 C2 120.0(3) . .
N1 C1 C2 118.6(3) . .
C7 C2 C3 117.1(3) . .
C7 C2 C1 118.6(3) . .
C3 C2 C1 124.2(3) . .
C2 C3 C4 120.8(4) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C2 C7 C6 121.6(4) . .
C2 C7 H7 119.2 . .
C6 C7 H7 119.2 . .
C4 C5 C6 119.1(4) . .
C4 C5 H5 120.5 . .
C6 C5 H5 120.5 . .
C5 C6 C7 120.3(5) . .
C5 C6 H6 119.9 . .
C7 C6 H6 119.9 . .
C5 C4 C3 121.0(4) . .
C5 C4 H4 119.5 . .
C3 C4 H4 119.5 . .
C8 O3 H3A 109.5 . .
O3 C8 H8A 109.5 . .
O3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
O3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2 2.132(2) 2_655
Mn1 O2 2.132(2) .
Mn1 O1 2.183(3) 4_655
Mn1 O1 2.183(3) 3
Mn1 O1 2.220(3) 2_655
Mn1 O1 2.220(3) .
O1 N1 1.399(3) .
O1 Mn1 2.183(3) 3_554
N1 C1 1.306(4) .
N1 H1 0.8600 .
O2 C1 1.256(4) .
C1 C2 1.493(4) .
C2 C7 1.360(5) .
C2 C3 1.362(5) .
C3 C4 1.379(5) .
C3 H3 0.9300 .
C7 C6 1.372(5) .
C7 H7 0.9300 .
C5 C4 1.334(7) .
C5 C6 1.348(7) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C4 H4 0.9300 .
O3 C8 1.326(6) .
O3 H3A 0.8200 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
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
N1 H1 O3 0.86 2.15 2.839(4) 137.0 .
C7 H7 O2 0.93 2.45 2.774(4) 100.7 .
O3 H3A O1 0.82 1.94 2.760(3) 174.3 4_654
