#------------------------------------------------------------------------------
#$Date: 2016-02-20 17:35:30 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/49/2214967.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_2214967
loop_
_publ_author_name
'Soleimannejad, Janet'
'Aghabozorg, Hossein'
'Hooshmand, Shabnam'
'Ghadermazi, Mohammad'
'Attar Gharamaleki, Jafar'
_publ_section_title
;The monoclinic polymorph of
 catena-poly[[diaquamanganese(II)]-μ-oxalato-κ⁴O¹,O²:O^1'^,O^2'^]
;
_journal_coeditor_code           BH2112
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2389
_journal_page_last               m2390
_journal_paper_doi               10.1107/S1600536807040470
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn (C2 O4) (H2 O1)2]'
_chemical_formula_moiety         'C2 H4 Mn O6'
_chemical_formula_sum            'C2 H4 Mn O6'
_chemical_formula_weight         178.99
_chemical_name_systematic
catena-poly[[diaquamanganese(II)]-μ-oxalato-κ⁴O¹,O²:O^1'^,O^2'^]
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 125.843(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7648(14)
_cell_length_b                   5.6550(6)
_cell_length_c                   9.6367(11)
_cell_measurement_reflns_used    3637
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.44
_cell_volume                     519.72(11)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2005)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0139
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4187
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         4.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.494
_exptl_absorpt_correction_T_max  0.7633
_exptl_absorpt_correction_T_min  0.6163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.397
_refine_ls_extinction_coef       0.0173(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0157
_refine_ls_R_factor_gt           0.0156
_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)+(0.0267P)²+0.4357P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0459
_refine_ls_wR_factor_ref         0.0460
_reflns_number_gt                604
_reflns_number_total             607
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bh2112.cif
_cod_data_source_block           I
_cod_original_cell_volume        519.71(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2214967
_cod_database_fobs_code          2214967
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 0.56903(4) 0.7500 0.00841(13) Uani d S 1
C C1 0.55073(12) 1.07019(17) 0.85025(14) 0.0084(2) Uani d . 1
O O1 0.58713(8) 0.87221(15) 0.92326(10) 0.01030(19) Uani d . 1
O O2 0.58807(8) 1.26771(14) 0.92238(10) 0.00973(19) Uani d . 1
O O3 0.31804(9) 0.56581(13) 0.75879(11) 0.0116(2) Uani d . 1
H H3A 0.2346 0.6137 0.6532 0.014 Uiso d R 1
H H3B 0.3304 0.6569 0.8495 0.014 Uiso d R 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mn1 0.01051(17) 0.00518(17) 0.00806(17) 0.000 0.00461(13) 0.000
C1 0.0080(5) 0.0101(6) 0.0070(6) 0.0001(3) 0.0044(5) 0.0001(3)
O1 0.0124(4) 0.0067(4) 0.0085(4) 0.0003(3) 0.0043(3) 0.0007(3)
O2 0.0124(4) 0.0065(4) 0.0080(4) -0.0005(3) 0.0047(3) -0.0006(3)
O3 0.0121(4) 0.0121(4) 0.0086(4) 0.0005(3) 0.0049(4) -0.0009(3)
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'
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 2_646 1_545 76.70(4) y
O2 Mn1 O1 2_646 . 179.57(3) y
O2 Mn1 O1 1_545 . 103.35(3) y
O2 Mn1 O1 2_646 2_656 103.35(3) y
O2 Mn1 O1 1_545 2_656 179.57(3) y
O1 Mn1 O1 . 2_656 76.61(4) y
O2 Mn1 O3 2_646 . 89.07(3) y
O2 Mn1 O3 1_545 . 90.19(3) y
O1 Mn1 O3 . . 90.50(3) y
O1 Mn1 O3 2_656 . 90.24(3) y
O2 Mn1 O3 2_646 2_656 90.19(3) y
O2 Mn1 O3 1_545 2_656 89.07(3) y
O1 Mn1 O3 . 2_656 90.24(3) y
O1 Mn1 O3 2_656 2_656 90.50(3) y
O3 Mn1 O3 . 2_656 179.05(4) y
O2 C1 O1 . . 126.19(11) ?
O2 C1 C1 . 2_656 116.80(6) ?
O1 C1 C1 . 2_656 117.00(6) ?
C1 O1 Mn1 . . 114.69(7) y
C1 O2 Mn1 . 1_565 114.84(7) y
Mn1 O3 H3A . . 112.1 y
Mn1 O3 H3B . . 113.9 y
H3A O3 H3B . . 109.6 y
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_646 2.1728(8) ?
Mn1 O2 1_545 2.1728(8) y
Mn1 O1 . 2.1849(9) y
Mn1 O1 2_656 2.1849(9) ?
Mn1 O3 . 2.1914(9) y
Mn1 O3 2_656 2.1914(9) ?
C1 O2 . 1.2515(13) ?
C1 O1 . 1.2566(13) ?
C1 C1 2_656 1.567(2) ?
O2 Mn1 1_565 2.1728(8) ?
O3 H3A . 0.9501 ?
O3 H3B . 0.9500 ?
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 H3A O1 8_465 0.95 1.85 2.7696(12) 162.0 yes
O3 H3B O2 5_677 0.95 1.86 2.7517(12) 155.0 yes
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 O1 Mn1 . . -179.34(9)
C1 C1 O1 Mn1 2_656 . 0.46(15)
O2 Mn1 O1 C1 1_545 . 179.38(7)
O1 Mn1 O1 C1 2_656 . -0.18(6)
O3 Mn1 O1 C1 . . -90.31(8)
O3 Mn1 O1 C1 2_656 . 90.28(8)
O1 C1 O2 Mn1 . 1_565 -179.48(9)
C1 C1 O2 Mn1 2_656 1_565 0.72(15)
