#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/30/1513023.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1513023
loop_
_publ_author_name
'Bing-Jun Zhang'
'Cui-Juan Wang'
'Guang-Mei Qiu'
'Shuai Huang'
'Xian-Li Zhou'
'Jie Weng'
'Yao-Yu Wang'
_publ_section_title
;
 Polycarboxylate anions effect on the structures of a series of transition
 metal-based coordination polymers: Syntheses, crystal structures and
 bioactivities
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              48
_journal_page_last               59
_journal_paper_doi               10.1016/j.ica.2012.11.018
_journal_volume                  397
_journal_year                    2013
_chemical_formula_sum            'C7 H9 Mn0.5 N2 O3'
_chemical_formula_weight         196.63
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 134.955(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.1319(10)
_cell_length_b                   12.0570(9)
_cell_length_c                   14.3037(9)
_cell_measurement_reflns_used    1559
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      2.29
_cell_volume                     1724.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0711
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4503
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_max  0.8558
_exptl_absorpt_correction_T_min  0.7393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1559
_refine_ls_number_restraints     210
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0430
_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)+(0.0476P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                1167
_reflns_number_total             1559
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-397-48-59-3.cif
_cod_data_source_block           y
_cod_original_cell_volume        1724.7(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C7 H9 Mn0.50 N2 O3'
_cod_database_code               1513023
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_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn 0.5000 0.20288(5) 0.7500 0.0263(2) Uani 1 2 d SU
O1 O 0.71073(19) 0.21442(16) 0.8534(2) 0.0363(6) Uani 1 1 d U
H1B H 0.7115 0.2742 0.8224 0.054 Uiso 1 1 d R
H1A H 0.7849 0.2135 0.9342 0.054 Uiso 1 1 d R
N1 N 0.4580(3) 0.0650(2) 0.6207(3) 0.0328(6) Uani 1 1 d U
C2 C 0.4951(4) -0.1005(3) 0.5816(4) 0.0457(9) Uani 1 1 d U
H2 H 0.5372 -0.1633 0.5873 0.055 Uiso 1 1 calc R
C3 C 0.3438(3) 0.0186(2) 0.5194(3) 0.0347(8) Uani 1 1 d U
H3 H 0.2609 0.0509 0.4724 0.042 Uiso 1 1 calc R
C4 C 0.2540(4) -0.1593(3) 0.3903(4) 0.0585(11) Uani 1 1 d U
H4A H 0.2724 -0.1883 0.3413 0.070 Uiso 1 1 calc R
H4B H 0.1694 -0.1200 0.3287 0.070 Uiso 1 1 calc R
C1 C 0.5543(3) -0.0113(3) 0.6602(3) 0.0402(8) Uani 1 1 d U
H1 H 0.6461 -0.0018 0.7308 0.048 Uiso 1 1 calc R
N2 N 0.3606(3) -0.0811(2) 0.4912(3) 0.0396(7) Uani 1 1 d U
C5 C 0.2426(7) -0.2524(5) 0.4488(5) 0.130(3) Uani 1 1 d U
H5 H 0.2229 -0.3216 0.4099 0.156 Uiso 1 1 calc R
O2 O 0.5451(2) 0.32698(17) 0.8896(2) 0.0368(6) Uani 1 1 d U
C6 C 0.4675(3) 0.3895(3) 0.8816(3) 0.0340(8) Uani 1 1 d U
O3 O 0.3447(2) 0.3901(2) 0.7888(2) 0.0669(9) Uani 1 1 d U
C7 C 0.5314(3) 0.4664(3) 0.9944(3) 0.0413(9) Uani 1 1 d U
H7 H 0.6243 0.4659 1.0625 0.050 Uiso 1 1 calc R
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'
Mn Mn 0.3368 0.7283 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Mn1 O2 94.24(12) . 2_656
O2 Mn1 O1 87.35(7) . 2_656
O2 Mn1 O1 87.72(8) 2_656 2_656
O2 Mn1 O1 87.72(8) . .
O2 Mn1 O1 87.35(8) 2_656 .
O1 Mn1 O1 172.75(11) 2_656 .
O2 Mn1 N1 174.76(9) . .
O2 Mn1 N1 90.99(9) 2_656 .
O1 Mn1 N1 92.81(8) 2_656 .
O1 Mn1 N1 92.58(8) . .
O2 Mn1 N1 90.99(9) . 2_656
O2 Mn1 N1 174.76(9) 2_656 2_656
O1 Mn1 N1 92.58(8) 2_656 2_656
O1 Mn1 N1 92.81(8) . 2_656
N1 Mn1 N1 83.77(13) . 2_656
Mn1 O1 H1B 102.3 . .
Mn1 O1 H1A 134.2 . .
H1B O1 H1A 105.2 . .
C3 N1 C1 104.7(3) . .
C3 N1 Mn1 129.3(2) . .
C1 N1 Mn1 123.0(2) . .
C1 C2 N2 106.5(3) . .
C1 C2 H2 126.8 . .
N2 C2 H2 126.8 . .
N1 C3 N2 112.0(3) . .
N1 C3 H3 124.0 . .
N2 C3 H3 124.0 . .
N2 C4 C5 112.2(3) . .
N2 C4 H4A 109.2 . .
C5 C4 H4A 109.2 . .
N2 C4 H4B 109.2 . .
C5 C4 H4B 109.2 . .
H4A C4 H4B 107.9 . .
C2 C1 N1 109.8(3) . .
C2 C1 H1 125.1 . .
N1 C1 H1 125.1 . .
C3 N2 C2 107.0(3) . .
C3 N2 C4 126.4(3) . .
C2 N2 C4 126.4(3) . .
C5 C5 C4 126.7(6) 7_546 .
C5 C5 H5 116.7 7_546 .
C4 C5 H5 116.7 . .
C6 O2 Mn1 130.2(2) . .
O3 C6 O2 124.8(3) . .
O3 C6 C7 118.6(3) . .
O2 C6 C7 116.6(3) . .
C7 C7 C6 125.4(4) 5_667 .
C7 C7 H7 117.3 5_667 .
C6 C7 H7 117.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2 2.199(2) .
Mn1 O2 2.199(2) 2_656
Mn1 O1 2.2026(19) 2_656
Mn1 O1 2.2026(19) .
Mn1 N1 2.233(2) .
Mn1 N1 2.233(2) 2_656
O1 H1B 0.8500 .
O1 H1A 0.8499 .
N1 C3 1.309(4) .
N1 C1 1.388(4) .
C2 C1 1.339(4) .
C2 N2 1.366(4) .
C2 H2 0.9300 .
C3 N2 1.341(4) .
C3 H3 0.9300 .
C4 N2 1.472(4) .
C4 C5 1.476(6) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C1 H1 0.9300 .
C5 C5 1.326(9) 7_546
C5 H5 0.9300 .
O2 C6 1.268(3) .
C6 O3 1.233(3) .
C6 C7 1.489(4) .
C7 C7 1.293(6) 5_667
C7 H7 0.9300 .
