#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/71/2217121.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_2217121
loop_
_publ_author_name
'Zhang, Guo-Ying'
'Zhang, Xin'
'Yu, Gui-Sheng'
_publ_section_title
;
 Poly[μ₂-aqua-μ₄-naphthalene-1,8-dicarboxylato-manganese(II)]
;
_journal_coeditor_code           HK2400
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m214
_journal_page_last               m214
_journal_paper_doi               10.1107/S1600536807063696
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mn (C12 H6 O4) (H2 O)]'
_chemical_formula_moiety         'C12 H8 Mn O5'
_chemical_formula_sum            'C12 H8 Mn O5'
_chemical_formula_weight         287.12
_chemical_name_systematic
;
Poly[μ₂-aqua-μ₄-naphthalene-1,8-dicarboxylato-manganese(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.87(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.720(3)
_cell_length_b                   7.2167(14)
_cell_length_c                   9.837(2)
_cell_measurement_reflns_used    2641
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.095
_cell_volume                     1102.6(4)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID-S'
_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  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9056
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.206
_exptl_absorpt_correction_T_max  0.8304
_exptl_absorpt_correction_T_min  0.7944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.328
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         1945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0399
_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)+(0.0445P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0888
_reflns_number_gt                1632
_reflns_number_total             1945
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hk2400.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217121
_cod_database_fobs_code          2217121
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.99931(3) 0.10265(5) 0.25999(4) 0.01809(16) Uani d . 1
O O1W 0.99998(17) -0.1557(3) 0.3815(2) 0.0211(5) Uani d . 1
H H1WA 0.952(3) -0.169(5) 0.419(4) 0.055(13) Uiso d . 1
H H1WB 1.041(3) -0.170(5) 0.439(4) 0.045(12) Uiso d . 1
O O1 0.90398(13) 0.2094(3) 0.3753(2) 0.0248(5) Uani d . 1
O O2 0.89298(12) 0.5099(3) 0.3261(2) 0.0265(5) Uani d . 1
O O3 1.09599(13) 0.2087(3) 0.4210(2) 0.0251(5) Uani d . 1
O O4 0.89011(12) 0.0082(3) 0.1235(2) 0.0268(5) Uani d . 1
C C1 0.86289(19) 0.3603(4) 0.3608(3) 0.0200(6) Uani d . 1
C C2 0.76960(19) 0.3550(4) 0.3732(3) 0.0232(7) Uani d . 1
C C3 0.7238(2) 0.2112(5) 0.3086(4) 0.0370(9) Uani d . 1
H H3 0.7528 0.1119 0.2766 0.044 Uiso calc R 1
C C4 0.6336(2) 0.2110(6) 0.2897(4) 0.0509(11) Uani d . 1
H H4 0.6032 0.1110 0.2469 0.061 Uiso calc R 1
C C5 0.5907(2) 0.3560(6) 0.3335(4) 0.0460(10) Uani d . 1
H H5 0.5309 0.3571 0.3169 0.055 Uiso calc R 1
C C6 0.63495(19) 0.5047(5) 0.4034(3) 0.0334(8) Uani d . 1
C C7 0.5903(2) 0.6559(5) 0.4497(4) 0.0437(10) Uani d . 1
H H7 0.5305 0.6576 0.4323 0.052 Uiso calc R 1
C C8 0.6326(2) 0.7975(6) 0.5184(4) 0.0501(10) Uani d . 1
H H8 0.6021 0.8983 0.5449 0.060 Uiso calc R 1
C C9 0.7223(2) 0.7935(5) 0.5499(3) 0.0368(9) Uani d . 1
H H9 0.7508 0.8913 0.5990 0.044 Uiso calc R 1
C C10 0.7689(2) 0.6497(4) 0.5105(3) 0.0248(7) Uani d . 1
C C11 1.13824(19) 0.3572(4) 0.4273(3) 0.0198(6) Uani d . 1
C C12 0.72618(18) 0.5038(4) 0.4298(3) 0.0234(7) Uani d . 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 O4 2_745 . 105.32(8) yes
O2 Mn1 O1 2_745 . 171.04(8) yes
O4 Mn1 O1 . . 83.54(8) yes
O2 Mn1 O3 2_745 . 83.67(8) yes
O4 Mn1 O3 . . 170.82(8) yes
O1 Mn1 O3 . . 87.43(8) yes
O2 Mn1 O1W 2_745 . 90.70(9) yes
O4 Mn1 O1W . . 90.40(9) yes
O1 Mn1 O1W . . 87.88(9) yes
O3 Mn1 O1W . . 87.61(9) yes
O2 Mn1 O1W 2_745 2_755 85.20(9) yes
O4 Mn1 O1W . 2_755 86.44(9) yes
O1 Mn1 O1W . 2_755 96.86(8) yes
O3 Mn1 O1W . 2_755 96.31(9) yes
O1W Mn1 O1W . 2_755 173.97(6) yes
O2 C1 O1 . . 124.6(3) ?
O2 C1 C2 . . 117.6(3) ?
O1 C1 C2 . . 117.5(3) ?
C3 C2 C12 . . 120.2(3) ?
C3 C2 C1 . . 115.9(3) ?
C12 C2 C1 . . 123.2(3) ?
C2 C3 C4 . . 120.9(3) ?
C2 C3 H3 . . 119.6 ?
C4 C3 H3 . . 119.6 ?
C5 C4 C3 . . 120.1(3) ?
C5 C4 H4 . . 120.0 ?
C3 C4 H4 . . 120.0 ?
C4 C5 C6 . . 121.1(3) ?
C4 C5 H5 . . 119.5 ?
C6 C5 H5 . . 119.5 ?
C5 C6 C7 . . 121.2(3) ?
C5 C6 C12 . . 119.9(3) ?
C7 C6 C12 . . 118.9(3) ?
C8 C7 C6 . . 121.3(3) ?
C8 C7 H7 . . 119.4 ?
C6 C7 H7 . . 119.4 ?
C7 C8 C9 . . 120.0(4) ?
C7 C8 H8 . . 120.0 ?
C9 C8 H8 . . 120.0 ?
C10 C9 C8 . . 121.5(3) ?
C10 C9 H9 . . 119.3 ?
C8 C9 H9 . . 119.3 ?
C9 C10 C12 . . 119.6(3) ?
C9 C10 C11 . 3_766 116.3(3) ?
C12 C10 C11 . 3_766 123.4(3) ?
O4 C11 O3 2_755 . 124.7(3) ?
O4 C11 C10 2_755 3_766 117.3(3) ?
O3 C11 C10 . 3_766 117.8(3) ?
C6 C12 C10 . . 118.4(3) ?
C6 C12 C2 . . 117.5(3) ?
C10 C12 C2 . . 124.0(3) ?
C1 O1 Mn1 . . 129.36(18) ?
C1 O2 Mn1 . 2_755 138.1(2) ?
C11 O3 Mn1 . . 130.17(19) ?
C11 O4 Mn1 2_745 . 137.39(19) ?
Mn1 O1W Mn1 . 2_745 108.74(9) ?
Mn1 O1W H1WA . . 112(2) ?
Mn1 O1W H1WA 2_745 . 105(2) ?
Mn1 O1W H1WB . . 115(3) ?
Mn1 O1W H1WB 2_745 . 105(3) ?
H1WA O1W H1WB . . 110(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 2_745 2.115(2) yes
Mn1 O4 . 2.122(2) yes
Mn1 O1 . 2.156(2) yes
Mn1 O3 . 2.159(2) yes
Mn1 O1W . 2.214(2) yes
Mn1 O1W 2_755 2.232(2) yes
C1 O2 . 1.247(3) ?
C1 O1 . 1.262(3) ?
C1 C2 . 1.491(4) ?
C2 C3 . 1.364(4) ?
C2 C12 . 1.430(4) ?
C3 C4 . 1.401(5) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.350(5) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.400(5) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.410(5) ?
C6 C12 . 1.418(4) ?
C7 C8 . 1.343(5) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.396(5) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.362(4) ?
C9 H9 . 0.9300 ?
C10 C12 . 1.423(4) ?
C10 C11 3_766 1.494(4) ?
C11 O4 2_755 1.252(3) ?
C11 O3 . 1.257(3) ?
C11 C10 3_766 1.494(4) ?
O2 Mn1 2_755 2.115(2) ?
O4 C11 2_745 1.252(3) ?
O1W Mn1 2_745 2.232(2) ?
O1W H1WA . 0.89(4) ?
O1W H1WB . 0.80(4) ?
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O2 C1 C2 C3 . . 131.1(3)
O1 C1 C2 C3 . . -43.2(4)
O2 C1 C2 C12 . . -39.4(4)
O1 C1 C2 C12 . . 146.3(3)
C12 C2 C3 C4 . . 3.5(5)
C1 C2 C3 C4 . . -167.3(3)
C2 C3 C4 C5 . . 1.2(6)
C3 C4 C5 C6 . . -2.8(6)
C4 C5 C6 C7 . . -179.8(4)
C4 C5 C6 C12 . . -0.4(6)
C5 C6 C7 C8 . . 179.1(4)
C12 C6 C7 C8 . . -0.3(6)
C6 C7 C8 C9 . . -2.5(6)
C7 C8 C9 C10 . . 1.2(6)
C8 C9 C10 C12 . . 2.9(5)
C8 C9 C10 C11 . 3_766 -168.6(3)
C5 C6 C12 C10 . . -175.1(3)
C7 C6 C12 C10 . . 4.3(5)
C5 C6 C12 C2 . . 4.9(5)
C7 C6 C12 C2 . . -175.7(3)
C9 C10 C12 C6 . . -5.6(5)
C11 C10 C12 C6 3_766 . 165.3(3)
C9 C10 C12 C2 . . 174.4(3)
C11 C10 C12 C2 3_766 . -14.7(5)
C3 C2 C12 C6 . . -6.5(4)
C1 C2 C12 C6 . . 163.6(3)
C3 C2 C12 C10 . . 173.6(3)
C1 C2 C12 C10 . . -16.3(5)
O2 C1 O1 Mn1 . . -35.5(4)
C2 C1 O1 Mn1 . . 138.5(2)
O4 Mn1 O1 C1 . . -84.6(2)
O3 Mn1 O1 C1 . . 97.1(2)
O1W Mn1 O1 C1 . . -175.2(2)
O1W Mn1 O1 C1 2_755 . 1.0(3)
O1 C1 O2 Mn1 . 2_755 14.5(5)
C2 C1 O2 Mn1 . 2_755 -159.4(2)
O4 C11 O3 Mn1 2_755 . 34.3(4)
C10 C11 O3 Mn1 3_766 . -140.3(2)
O2 Mn1 O3 C11 2_745 . 83.3(2)
O1 Mn1 O3 C11 . . -97.7(3)
O1W Mn1 O3 C11 . . 174.3(3)
O1W Mn1 O3 C11 2_755 . -1.1(3)
O2 Mn1 O4 C11 2_745 2_745 55.2(3)
O1 Mn1 O4 C11 . 2_745 -123.4(3)
O1W Mn1 O4 C11 . 2_745 -35.6(3)
O1W Mn1 O4 C11 2_755 2_745 139.2(3)
O2 Mn1 O1W Mn1 2_745 2_745 -52.06(11)
O4 Mn1 O1W Mn1 . 2_745 53.27(11)
O1 Mn1 O1W Mn1 . 2_745 136.79(11)
O3 Mn1 O1W Mn1 . 2_745 -135.70(11)
