#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/03/2210369.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_2210369
loop_
_publ_author_name
'Miao-Ling Huang'
_publ_section_title
;
 A two-dimensional manganese coordination polymer:
 poly[bis(μ-3,5-dimethylbenzoato)(μ-4,4'-pyridine)manganese(II)]
;
_journal_coeditor_code           SA2005
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2075
_journal_page_last               m2076
_journal_paper_doi               10.1107/S1600536806029527
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Mn (C9 H9 O2)2 (C10 H8 N2)]'
_chemical_formula_moiety         'C28 H26 Mn N2 O4'
_chemical_formula_sum            'C28 H26 Mn N2 O4'
_chemical_formula_weight         509.45
_chemical_name_systematic
;
poly[bis(μ-3,5-dimethylbenzoato)(μ-4,4'-pyridine)manganese]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 110.161(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.996(8)
_cell_length_b                   11.835(5)
_cell_length_c                   9.958(4)
_cell_measurement_reflns_used    3516
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.69
_cell_volume                     2322.8(16)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and 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  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4687
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.452
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0334
_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)+(0.0758P)²+0.9512P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                1680
_reflns_number_total             1988
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sa2005.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_original_cell_volume        2322.9(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2210369
_cod_database_fobs_code          2210369
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_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
Mn Mn1 0.5000 0.03846(3) 0.2500 0.01908(19) Uani d S 1
O O1 0.57935(8) 0.03137(11) 0.45863(15) 0.0290(4) Uani d . 1
O O2 0.57866(9) -0.05321(12) 0.65910(16) 0.0320(4) Uani d . 1
N N1 0.5000 0.24124(19) 0.2500 0.0249(6) Uani d S 1
N N2 0.5000 0.84357(19) 0.2500 0.0256(6) Uani d S 1
C C1 0.60543(11) -0.03001(15) 0.5673(2) 0.0218(5) Uani d . 1
C C2 0.67543(11) -0.07775(16) 0.5933(2) 0.0237(5) Uani d . 1
C C3 0.70703(11) -0.14319(18) 0.7148(2) 0.0302(5) Uani d . 1
H H3 0.6845 -0.1575 0.7786 0.036 Uiso calc R 1
C C4 0.77183(13) -0.18751(19) 0.7420(2) 0.0365(6) Uani d . 1
C C5 0.80495(12) -0.16299(19) 0.6459(3) 0.0371(6) Uani d . 1
H H5 0.8481 -0.1923 0.6629 0.044 Uiso calc R 1
C C6 0.77558(12) -0.09624(19) 0.5258(2) 0.0330(5) Uani d . 1
C C7 0.71019(13) -0.05524(17) 0.4994(2) 0.0289(5) Uani d . 1
H H7 0.6894 -0.0122 0.4179 0.035 Uiso calc R 1
C C8 0.80638(16) -0.2588(3) 0.8733(4) 0.0648(9) Uani d . 1
H H8A 0.8355 -0.3131 0.8519 0.097 Uiso calc R 1
H H8B 0.7727 -0.2975 0.9011 0.097 Uiso calc R 1
H H8C 0.8328 -0.2110 0.9502 0.097 Uiso calc R 1
C C9 0.81529(15) -0.0712(3) 0.4275(3) 0.0484(7) Uani d . 1
H H9A 0.8400 -0.0020 0.4564 0.073 Uiso calc R 1
H H9B 0.7845 -0.0641 0.3309 0.073 Uiso calc R 1
H H9C 0.8465 -0.1318 0.4329 0.073 Uiso calc R 1
C C10 0.55291(13) 0.30106(18) 0.2433(3) 0.0345(5) Uani d . 1
H H10 0.5904 0.2618 0.2381 0.041 Uiso calc R 1
C C11 0.55515(13) 0.41843(18) 0.2435(3) 0.0341(5) Uani d . 1
H H11 0.5934 0.4558 0.2394 0.041 Uiso calc R 1
C C12 0.5000 0.4792(2) 0.2500 0.0246(7) Uani d S 1
C C13 0.5000 0.6059(2) 0.2500 0.0241(6) Uani d S 1
C C14 0.48519(12) 0.66713(17) 0.3552(2) 0.0289(5) Uani d . 1
H H14 0.4744 0.6297 0.4267 0.035 Uiso calc R 1
C C15 0.48665(12) 0.78409(17) 0.3526(2) 0.0290(5) Uani d . 1
H H15 0.4780 0.8235 0.4253 0.035 Uiso calc R 1
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
O2 Mn1 O2 6 5_656 170.67(8) yes
O2 Mn1 O1 6 . 87.62(7) yes
O2 Mn1 O1 5_656 . 92.74(7) y
O2 Mn1 O1 6 2_655 92.74(7) ?
O2 Mn1 O1 5_656 2_655 87.62(7) ?
O1 Mn1 O1 . 2_655 175.57(7) yes
O2 Mn1 N2 6 1_545 94.67(4) y
O2 Mn1 N2 5_656 1_545 94.67(4) ?
O1 Mn1 N2 . 1_545 87.78(4) y
O1 Mn1 N2 2_655 1_545 87.78(4) ?
O2 Mn1 N1 6 . 85.33(4) yes
O2 Mn1 N1 5_656 . 85.33(4) ?
O1 Mn1 N1 . . 92.22(4) yes
O1 Mn1 N1 2_655 . 92.22(4) ?
N2 Mn1 N1 1_545 . 180. y
C1 O1 Mn1 . . 143.76(13) ?
C1 O2 Mn1 . 5_656 152.93(14) ?
C10 N1 C10 . 2_655 116.1(3) ?
C10 N1 Mn1 . . 121.93(13) ?
C10 N1 Mn1 2_655 . 121.93(13) ?
C15 N2 C15 2_655 . 117.0(2) ?
C15 N2 Mn1 2_655 1_565 121.49(12) ?
C15 N2 Mn1 . 1_565 121.49(12) ?
O2 C1 O1 . . 125.4(2) ?
O2 C1 C2 . . 116.46(17) ?
O1 C1 C2 . . 118.13(19) ?
C7 C2 C3 . . 119.0(2) ?
C7 C2 C1 . . 121.04(18) ?
C3 C2 C1 . . 120.0(2) ?
C4 C3 C2 . . 121.2(2) ?
C4 C3 H3 . . 119.4 ?
C2 C3 H3 . . 119.4 ?
C5 C4 C3 . . 118.19(19) ?
C5 C4 C8 . . 120.3(2) ?
C3 C4 C8 . . 121.5(3) ?
C6 C5 C4 . . 122.1(2) ?
C6 C5 H5 . . 118.9 ?
C4 C5 H5 . . 118.9 ?
C5 C6 C7 . . 118.5(2) ?
C5 C6 C9 . . 119.2(2) ?
C7 C6 C9 . . 122.3(2) ?
C6 C7 C2 . . 121.04(19) ?
C6 C7 H7 . . 119.5 ?
C2 C7 H7 . . 119.5 ?
C4 C8 H8A . . 109.5 ?
C4 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C4 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C6 C9 H9A . . 109.5 ?
C6 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C6 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
N1 C10 C11 . . 123.8(2) ?
N1 C10 H10 . . 118.1 ?
C11 C10 H10 . . 118.1 ?
C12 C11 C10 . . 119.5(2) ?
C12 C11 H11 . . 120.3 ?
C10 C11 H11 . . 120.3 ?
C11 C12 C11 . 2_655 117.3(3) ?
C11 C12 C13 . . 121.35(14) ?
C11 C12 C13 2_655 . 121.35(14) ?
C14 C13 C14 2_655 . 117.4(3) ?
C14 C13 C12 2_655 . 121.32(13) ?
C14 C13 C12 . . 121.32(13) ?
C15 C14 C13 . . 119.6(2) ?
C15 C14 H14 . . 120.2 ?
C13 C14 H14 . . 120.2 ?
N2 C15 C14 . . 123.22(19) ?
N2 C15 H15 . . 118.4 ?
C14 C15 H15 . . 118.4 ?
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
Mn1 O2 6 2.1466(18) yes
Mn1 O2 5_656 2.1467(18) ?
Mn1 O1 . 2.1710(15) yes
Mn1 O1 2_655 2.1710(15) ?
Mn1 N2 1_545 2.307(2) y
Mn1 N1 . 2.400(2) yes
O1 C1 . 1.261(2) ?
O2 C1 . 1.257(3) ?
O2 Mn1 5_656 2.1467(18) ?
N1 C10 . 1.338(3) ?
N1 C10 2_655 1.338(3) ?
N2 C15 2_655 1.348(2) ?
N2 C15 . 1.348(2) ?
N2 Mn1 1_565 2.307(2) ?
C1 C2 . 1.511(3) ?
C2 C7 . 1.396(3) ?
C2 C3 . 1.396(3) ?
C3 C4 . 1.395(3) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.393(4) ?
C4 C8 . 1.515(3) ?
C5 C6 . 1.388(3) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.393(3) ?
C6 C9 . 1.518(4) ?
C7 H7 . 0.9300 ?
C8 H8A . 0.9600 ?
C8 H8B . 0.9600 ?
C8 H8C . 0.9600 ?
C9 H9A . 0.9600 ?
C9 H9B . 0.9600 ?
C9 H9C . 0.9600 ?
C10 C11 . 1.390(3) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.384(3) ?
C11 H11 . 0.9300 ?
C12 C11 2_655 1.384(3) ?
C12 C13 . 1.499(4) ?
C13 C14 2_655 1.395(2) ?
C13 C14 . 1.395(2) ?
C14 C15 . 1.385(3) ?
C14 H14 . 0.9300 ?
C15 H15 . 0.9300 ?
