#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/16/2211625.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_2211625
loop_
_publ_author_name
'Zhang, Xian-Fa'
'Gao, Shan'
'Huo, Li-Hua'
'Zhao, Hui'
_publ_section_title
;
 Poly[[chloromanganese(II)]-μ₄-imidazole-1,3-diyldiacetato]
;
_journal_coeditor_code           SJ2161
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3365
_journal_page_last               m3367
_journal_paper_doi               10.1107/S1600536806047490
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Mn (C7 H7 N2 O4) Cl]'
_chemical_formula_moiety         'C7 H7 Cl Mn N2 O4'
_chemical_formula_sum            'C7 H7 Cl Mn N2 O4'
_chemical_formula_weight         273.54
_chemical_name_systematic
;
Poly[[chloromanganese(II)]-μ₄-imidazolyl-1,3-diyldiacetato]
;
_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                 115.26(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7767(16)
_cell_length_b                   16.313(3)
_cell_length_c                   8.2196(16)
_cell_measurement_reflns_used    7324
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.04
_cell_volume                     943.0(4)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8823
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.676
_exptl_absorpt_correction_T_max  0.7871
_exptl_absorpt_correction_T_min  0.6246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.102
_refine_diff_density_min         -0.566
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2160
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0349
_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)+(0.046P)²+0.9372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                1827
_reflns_number_total             2160
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sj2161.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211625
_cod_database_fobs_code          2211625
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 0.75180(5) 0.25399(2) 0.47549(5) 0.02880(14) Uani d . 1
Cl Cl1 0.75230(10) 0.35925(5) 0.23300(9) 0.04147(19) Uani d . 1
O O1 0.5658(2) 0.32401(11) 0.5447(2) 0.0300(4) Uani d . 1
O O2 0.5018(2) 0.30750(12) 0.7833(2) 0.0319(4) Uani d . 1
O O3 -0.0008(2) 0.31082(12) -0.3192(2) 0.0325(4) Uani d . 1
O O4 -0.0599(2) 0.32283(11) -0.0770(2) 0.0301(4) Uani d . 1
N N1 0.2650(3) 0.41925(11) 0.3692(2) 0.0217(4) Uani d . 1
N N2 0.2367(3) 0.42034(11) 0.0981(2) 0.0219(4) Uani d . 1
C C1 0.4705(3) 0.33487(13) 0.6314(3) 0.0216(4) Uani d . 1
C C2 0.2930(3) 0.38895(15) 0.5457(3) 0.0269(5) Uani d . 1
H H2B 0.1823 0.3576 0.5338 0.032 Uiso calc R 1
H H2A 0.3050 0.4352 0.6241 0.032 Uiso calc R 1
C C3 0.2513(3) 0.37245(15) 0.2330(3) 0.0259(5) Uani d . 1
H H3 0.2519 0.3154 0.2322 0.031 Uiso calc R 1
C C4 0.2585(4) 0.49992(14) 0.3196(3) 0.0290(5) Uani d . 1
H H4 0.2652 0.5454 0.3902 0.035 Uiso calc R 1
C C5 0.2406(4) 0.50074(14) 0.1487(3) 0.0295(5) Uani d . 1
H H5 0.2325 0.5468 0.0790 0.035 Uiso calc R 1
C C6 0.2078(3) 0.39136(15) -0.0800(3) 0.0260(5) Uani d . 1
H H6B 0.3192 0.3610 -0.0698 0.031 Uiso calc R 1
H H6A 0.1934 0.4382 -0.1575 0.031 Uiso calc R 1
C C7 0.0324(3) 0.33642(13) -0.1655(3) 0.0218(4) 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'
Cl Cl 0.1484 0.1585 '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
Cl1 Mn1 Cl1 . 4_566 179.56(2) yes
O1 Mn1 O4 . 4_666 175.32(7) ?
O1 Mn1 O3 . 1_656 92.40(7) ?
O4 Mn1 O3 4_666 1_656 87.12(7) ?
O1 Mn1 O2 . 4_565 86.65(7) ?
O4 Mn1 O2 4_666 4_565 93.53(7) ?
O3 Mn1 O2 1_656 4_565 176.28(7) ?
O1 Mn1 Cl1 . . 94.24(5) ?
O4 Mn1 Cl1 4_666 . 90.42(5) ?
O3 Mn1 Cl1 1_656 . 91.31(6) ?
O2 Mn1 Cl1 4_565 . 92.34(6) ?
O1 Mn1 Cl1 . 4_566 86.17(5) ?
O4 Mn1 Cl1 4_666 4_566 89.16(5) ?
O3 Mn1 Cl1 1_656 4_566 88.81(6) ?
O2 Mn1 Cl1 4_565 4_566 87.54(6) ?
Mn1 Cl1 Mn1 . 4_565 98.14(3) ?
C1 O1 Mn1 . . 151.82(16) ?
C1 O2 Mn1 . 4_566 128.93(15) ?
C7 O3 Mn1 . 1_454 131.80(15) ?
C7 O4 Mn1 . 4_465 148.51(16) ?
C3 N1 C4 . . 108.84(19) ?
C3 N1 C2 . . 124.81(19) ?
C4 N1 C2 . . 126.27(19) ?
C3 N2 C5 . . 109.16(19) ?
C3 N2 C6 . . 124.79(19) ?
C5 N2 C6 . . 125.92(19) ?
O1 C1 O2 . . 127.9(2) ?
O1 C1 C2 . . 117.39(19) ?
O2 C1 C2 . . 114.72(19) ?
N1 C2 C1 . . 112.02(18) ?
N1 C2 H2B . . 109.2 ?
C1 C2 H2B . . 109.2 ?
N1 C2 H2A . . 109.2 ?
C1 C2 H2A . . 109.2 ?
H2B C2 H2A . . 107.9 ?
N2 C3 N1 . . 108.4(2) ?
N2 C3 H3 . . 125.8 ?
N1 C3 H3 . . 125.8 ?
C5 C4 N1 . . 107.0(2) ?
C5 C4 H4 . . 126.5 ?
N1 C4 H4 . . 126.5 ?
C4 C5 N2 . . 106.5(2) ?
C4 C5 H5 . . 126.7 ?
N2 C5 H5 . . 126.7 ?
N2 C6 C7 . . 112.07(18) ?
N2 C6 H6B . . 109.2 ?
C7 C6 H6B . . 109.2 ?
N2 C6 H6A . . 109.2 ?
C7 C6 H6A . . 109.2 ?
H6B C6 H6A . . 107.9 ?
O4 C7 O3 . . 127.7(2) ?
O4 C7 C6 . . 117.44(19) ?
O3 C7 C6 . . 114.83(19) ?
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 O1 . 2.1033(17) yes
Mn1 O4 4_666 2.1066(17) yes
Mn1 O3 1_656 2.1538(18) yes
Mn1 O2 4_565 2.1588(18) yes
Mn1 Cl1 . 2.6321(9) yes
Mn1 Cl1 4_566 2.8081(9) yes
O1 C1 . 1.240(3) yes
O2 C1 . 1.249(3) yes
O3 C7 . 1.249(3) yes
O4 C7 . 1.241(3) yes
N1 C3 . 1.322(3) ?
N1 C4 . 1.372(3) ?
N1 C2 . 1.459(3) ?
N2 C3 . 1.321(3) ?
N2 C5 . 1.372(3) ?
N2 C6 . 1.461(3) ?
C1 C2 . 1.533(3) ?
C2 H2B . 0.9700 ?
C2 H2A . 0.9700 ?
C3 H3 . 0.9300 ?
C4 C5 . 1.351(3) ?
C4 H4 . 0.9300 ?
C5 H5 . 0.9300 ?
C6 C7 . 1.530(3) ?
C6 H6B . 0.9700 ?
C6 H6A . 0.9700 ?
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
O1 Mn1 Cl1 Mn1 . 4_565 -141.33(5)
O4 Mn1 Cl1 Mn1 4_666 4_565 39.03(6)
O3 Mn1 Cl1 Mn1 1_656 4_565 126.16(5)
O2 Mn1 Cl1 Mn1 4_565 4_565 -54.52(5)
O3 Mn1 O1 C1 1_656 . -90.6(3)
O2 Mn1 O1 C1 4_565 . 85.8(3)
Cl1 Mn1 O1 C1 . . 177.9(3)
Cl1 Mn1 O1 C1 4_566 . -1.9(3)
Mn1 O1 C1 O2 . . 28.4(5)
Mn1 O1 C1 C2 . . -152.3(3)
Mn1 O2 C1 O1 4_566 . 10.2(4)
Mn1 O2 C1 C2 4_566 . -169.15(16)
C3 N1 C2 C1 . . 55.9(3)
C4 N1 C2 C1 . . -120.4(3)
O1 C1 C2 N1 . . 0.3(3)
O2 C1 C2 N1 . . 179.7(2)
C5 N2 C3 N1 . . -0.1(3)
C6 N2 C3 N1 . . -176.3(2)
C4 N1 C3 N2 . . 0.1(3)
C2 N1 C3 N2 . . -176.8(2)
C3 N1 C4 C5 . . 0.0(3)
C2 N1 C4 C5 . . 176.8(2)
N1 C4 C5 N2 . . -0.1(3)
C3 N2 C5 C4 . . 0.1(3)
C6 N2 C5 C4 . . 176.2(2)
C3 N2 C6 C7 . . 55.2(3)
C5 N2 C6 C7 . . -120.3(2)
Mn1 O4 C7 O3 4_465 . 24.7(5)
Mn1 O4 C7 C6 4_465 . -155.8(2)
Mn1 O3 C7 O4 1_454 . 13.8(4)
Mn1 O3 C7 C6 1_454 . -165.79(16)
N2 C6 C7 O4 . . -0.6(3)
N2 C6 C7 O3 . . 179.0(2)
