#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/48/2014867.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2014867
loop_
_publ_author_name
'Jian-Rong Su'
'Duan-Jun Xu'
_publ_section_title
catena-Poly[[(1,10-phenanthroline-κ²N,N')manganese(II)]-di-μ-salicylato-κ⁴O:O']
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m256
_journal_page_last               m258
_journal_paper_doi               10.1107/S0108270105011078
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Mn (C7 H5 O3)2 (C12 H8 N2)]'
_chemical_formula_moiety         'C26 H18 Mn N2 O6'
_chemical_formula_sum            'C26 H18 Mn N2 O6'
_chemical_formula_weight         509.36
_chemical_name_systematic
Poly[bis(μ-salicylato-κ²O:O')(1,10-phenanthroline-κ²N,N')manganese(II)]
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.5785(5)
_cell_length_b                   12.1715(3)
_cell_length_c                   7.6545(2)
_cell_measurement_reflns_used    10105
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.4
_cell_measurement_theta_min      2.7
_cell_volume                     2196.73(9)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_av_sigmaI/netI    0.025
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13706
_diffrn_reflns_theta_full        25.2
_diffrn_reflns_theta_max         25.2
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         1965
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.053
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0411P)²+0.6755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.076
_refine_ls_wR_factor_ref         0.081
_reflns_number_gt                1544
_reflns_number_total             1965
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ob1227.cif
_cod_data_source_block           I
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2014867
_cod_database_fobs_code          2014867
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Mn 0.5000 0.62071(3) 0.2500 0.03329(15) Uani d S 1 . . Mn
O1 0.55843(6) 0.52049(12) 0.3759(2) 0.0561(5) Uani d . 1 . . O
O2 0.55714(6) 0.36152(11) 0.5183(2) 0.0417(4) Uani d . 1 . . O
O3 0.63914(7) 0.22927(12) 0.4902(3) 0.0570(5) Uani d . 1 . . O
H3 0.6077 0.2608 0.5350 0.050 Uiso d R 1 . . H
N11 0.45111(7) 0.77275(13) 0.1565(2) 0.0347(4) Uani d . 1 . . N
C1 0.57995(9) 0.43099(16) 0.4165(3) 0.0362(5) Uani d . 1 . . C
C2 0.63737(8) 0.40402(16) 0.3457(3) 0.0349(5) Uani d . 1 . . C
C3 0.66428(9) 0.30514(18) 0.3867(3) 0.0412(5) Uani d . 1 . . C
C4 0.71836(11) 0.2837(2) 0.3206(4) 0.0616(8) Uani d . 1 . . C
H4 0.7360 0.2172 0.3455 0.074 Uiso calc R 1 . . H
C5 0.74537(11) 0.3598(3) 0.2197(4) 0.0726(9) Uani d . 1 . . C
H5 0.7815 0.3451 0.1773 0.087 Uiso calc R 1 . . H
C6 0.71973(11) 0.4581(3) 0.1799(4) 0.0707(9) Uani d . 1 . . C
H6 0.7385 0.5096 0.1112 0.085 Uiso calc R 1 . . H
C7 0.66629(10) 0.4799(2) 0.2422(3) 0.0526(6) Uani d . 1 . . C
H7 0.6491 0.5465 0.2149 0.063 Uiso calc R 1 . . H
C12 0.40254(9) 0.77245(17) 0.0693(3) 0.0423(6) Uani d . 1 . . C
H12 0.3875 0.7053 0.0343 0.051 Uiso calc R 1 . . H
C13 0.37291(10) 0.86805(19) 0.0274(3) 0.0475(6) Uani d . 1 . . C
H13 0.3385 0.8641 -0.0318 0.057 Uiso calc R 1 . . H
C14 0.39489(10) 0.96747(18) 0.0743(3) 0.0453(6) Uani d . 1 . . C
H14 0.3754 1.0318 0.0480 0.054 Uiso calc R 1 . . H
C15 0.44694(9) 0.97203(15) 0.1623(3) 0.0363(5) Uani d . 1 . . C
C16 0.47493(10) 1.07284(16) 0.2089(3) 0.0437(6) Uani d . 1 . . C
H16 0.4578 1.1395 0.1814 0.052 Uiso calc R 1 . . H
C17 0.47352(9) 0.87126(15) 0.2032(3) 0.0308(5) Uani d . 1 . . C
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Mn O1 . 4_655 108.08(9) y
O1 Mn O2 . 8_565 91.44(6) y
O1 Mn O2 . 5_666 95.07(6) y
O2 Mn O2 8_565 5_666 168.90(7) y
O1 Mn N11 . . 162.07(7) y
O1 Mn N11 . 4_655 89.76(6) y
O2 Mn N11 8_565 . 88.71(6) y
O2 Mn N11 5_666 . 82.33(6) y
N11 Mn N11 . 4_655 72.49(8) y
Mn O1 C1 . . 154.50(16) y
C1 O2 Mn . 5_666 132.62(13) y
C3 O3 H3 . . 107.0 ?
C12 N11 C17 . . 118.10(18) ?
C12 N11 Mn . . 126.07(14) ?
C17 N11 Mn . . 115.76(14) ?
O1 C1 O2 . . 124.4(2) ?
O1 C1 C2 . . 118.18(19) ?
O2 C1 C2 . . 117.38(17) ?
C7 C2 C3 . . 118.4(2) ?
C7 C2 C1 . . 120.20(19) ?
C3 C2 C1 . . 121.30(19) ?
O3 C3 C2 . . 121.4(2) ?
O3 C3 C4 . . 119.0(2) ?
C2 C3 C4 . . 119.7(2) ?
C5 C4 C3 . . 120.3(3) ?
C5 C4 H4 . . 119.9 ?
C3 C4 H4 . . 119.9 ?
C4 C5 C6 . . 120.8(2) ?
C4 C5 H5 . . 119.6 ?
C6 C5 H5 . . 119.6 ?
C7 C6 C5 . . 119.7(3) ?
C7 C6 H6 . . 120.2 ?
C5 C6 H6 . . 120.2 ?
C6 C7 C2 . . 121.2(2) ?
C6 C7 H7 . . 119.4 ?
C2 C7 H7 . . 119.4 ?
N11 C12 C13 . . 123.1(2) ?
N11 C12 H12 . . 118.4 ?
C13 C12 H12 . . 118.4 ?
C14 C13 C12 . . 119.3(2) ?
C14 C13 H13 . . 120.4 ?
C12 C13 H13 . . 120.4 ?
C13 C14 C15 . . 119.6(2) ?
C13 C14 H14 . . 120.2 ?
C15 C14 H14 . . 120.2 ?
C14 C15 C17 . . 117.44(19) ?
C14 C15 C16 . . 123.73(19) ?
C17 C15 C16 . . 118.8(2) ?
C16 C16 C15 4_655 . 121.45(13) ?
C16 C16 H16 4_655 . 119.3 ?
C15 C16 H16 . . 119.3 ?
N11 C17 C15 . . 122.4(2) ?
N11 C17 C17 . 4_655 117.92(11) ?
C15 C17 C17 . 4_655 119.68(13) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn O1 . 2.0774(15) y
Mn O2 5_666 2.2375(15) y
Mn N11 . 2.2946(17) y
Mn O2 8_565 2.2375(15) ?
Mn O1 4_655 2.0774(15) ?
Mn N11 4_655 2.2946(17) ?
O1 C1 . 1.241(2) ?
O2 C1 . 1.270(3) ?
O2 Mn 5_666 2.2375(15) ?
O3 C3 . 1.353(3) ?
O3 H3 . 0.9027 ?
N11 C12 . 1.326(3) ?
N11 C17 . 1.358(2) ?
C1 C2 . 1.495(3) ?
C2 C7 . 1.395(3) ?
C2 C3 . 1.396(3) ?
C3 C4 . 1.397(3) ?
C4 C5 . 1.365(4) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.374(4) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.373(3) ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
C12 C13 . 1.395(3) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.364(3) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.401(3) ?
C14 H14 . 0.9300 ?
C15 C17 . 1.413(3) ?
C15 C16 . 1.438(3) ?
C16 C16 4_655 1.339(5) ?
C16 H16 . 0.9300 ?
C17 C17 4_655 1.440(4) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H3 O2 . 0.90 1.71 2.525(2) 148 y
C5 H5 O3 2_654 0.93 2.52 3.417(3) 161 y
C14 H14 O3 4_665 0.93 2.45 3.323(3) 157 y
