#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:55:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179906 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/02/7020291.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_7020291
loop_
_publ_author_name
'Bai, Shi-Qiang'
'Fang, Chen-Jie'
'He, Zheng'
'Gao, En-Qing'
'Yan, Chun-Hua'
'Hor, T. S. Andy'
_publ_section_title
;
 Chelating Schiff base assisted azide-bridged Mn(ii), Ni(ii) and Cu(ii)
 magnetic coordination polymers.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13379
_journal_page_last               13387
_journal_paper_doi               10.1039/c2dt31186k
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C14 H14 Mn2 N16'
_chemical_formula_weight         516.30
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.1167(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.3381(5)
_cell_length_b                   12.6101(5)
_cell_length_c                   8.2479(3)
_cell_measurement_reflns_used    7634
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.395
_cell_volume                     1038.03(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.76
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       CCD
_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  0.1127
_diffrn_reflns_av_sigmaI/netI    0.1121
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            17240
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.82
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.257
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.0045(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.856
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.856
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0344
_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)+(0.0210P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0613
_reflns_number_gt                1203
_reflns_number_total             2372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31186k.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7020291
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_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 0.12901(4) 0.56364(3) 0.14439(4) 0.04041(15) Uani 1 1 d .
N1 N 0.3339(2) 0.48944(15) 0.2505(2) 0.0440(5) Uani 1 1 d .
N2 N 0.1155(2) 0.46192(15) 0.3702(2) 0.0447(5) Uani 1 1 d .
N3 N -0.0848(2) 0.57860(16) 0.0325(2) 0.0485(5) Uani 1 1 d .
N4 N -0.1677(2) 0.61425(18) 0.0936(2) 0.0516(6) Uani 1 1 d .
N5 N -0.2492(3) 0.6476(2) 0.1527(3) 0.0888(9) Uani 1 1 d .
N6 N 0.2080(2) 0.64633(18) -0.0431(3) 0.0634(7) Uani 1 1 d .
N7 N 0.1727(2) 0.72048(18) -0.1271(2) 0.0460(5) Uani 1 1 d .
N8 N 0.1401(3) 0.79258(19) -0.2116(3) 0.0902(9) Uani 1 1 d .
C1 C 0.4423(3) 0.5029(2) 0.1948(3) 0.0566(7) Uani 1 1 d .
H1 H 0.4419 0.5567 0.1175 0.068 Uiso 1 1 calc R
C2 C 0.5559(3) 0.4405(3) 0.2464(3) 0.0686(8) Uani 1 1 d .
H2 H 0.6299 0.4521 0.2044 0.082 Uiso 1 1 calc R
C3 C 0.5571(3) 0.3615(3) 0.3604(3) 0.0723(9) Uani 1 1 d .
H3 H 0.6315 0.3177 0.3959 0.087 Uiso 1 1 calc R
C4 C 0.4470(3) 0.3479(2) 0.4216(3) 0.0627(8) Uani 1 1 d .
H4 H 0.4464 0.2953 0.5006 0.075 Uiso 1 1 calc R
C5 C 0.3374(3) 0.41260(19) 0.3650(3) 0.0479(7) Uani 1 1 d .
C6 C 0.2168(3) 0.4032(2) 0.4269(3) 0.0536(8) Uani 1 1 d .
H6 H 0.2148 0.3533 0.5092 0.064 Uiso 1 1 calc R
C7 C 0.0023(2) 0.45189(19) 0.4450(3) 0.0502(7) Uani 1 1 d .
H7A H 0.0119 0.3878 0.5121 0.060 Uiso 1 1 calc R
H7B H -0.0807 0.4470 0.3570 0.060 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'
N N 0.0061 0.0033 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N8 Mn1 N3 93.63(9) 4_576 .
N8 Mn1 N6 90.71(9) 4_576 .
N3 Mn1 N6 100.62(8) . .
N8 Mn1 N1 102.94(9) 4_576 .
N3 Mn1 N1 160.67(7) . .
N6 Mn1 N1 89.20(8) . .
N8 Mn1 N3 170.81(9) 4_576 3_565
N3 Mn1 N3 77.55(8) . 3_565
N6 Mn1 N3 88.41(8) . 3_565
N1 Mn1 N3 86.20(7) . 3_565
N8 Mn1 N2 91.65(8) 4_576 .
N3 Mn1 N2 97.06(8) . .
N6 Mn1 N2 161.97(8) . .
N1 Mn1 N2 72.85(7) . .
N3 Mn1 N2 92.02(7) 3_565 .
C1 N1 C5 117.6(2) . .
C1 N1 Mn1 126.88(17) . .
C5 N1 Mn1 114.70(17) . .
C6 N2 C7 117.9(2) . .
C6 N2 Mn1 113.97(17) . .
C7 N2 Mn1 127.91(16) . .
N4 N3 Mn1 128.26(16) . .
N4 N3 Mn1 121.42(18) . 3_565
Mn1 N3 Mn1 102.45(8) . 3_565
N5 N4 N3 179.1(3) . .
N7 N6 Mn1 133.23(19) . .
N8 N7 N6 178.4(3) . .
N7 N8 Mn1 166.3(2) . 4_575
N1 C1 C2 123.0(3) . .
C3 C2 C1 118.7(3) . .
C2 C3 C4 119.0(3) . .
C3 C4 C5 119.4(3) . .
N1 C5 C4 122.2(2) . .
N1 C5 C6 115.6(2) . .
C4 C5 C6 122.2(2) . .
N2 C6 C5 121.2(2) . .
N2 C7 C7 109.5(2) . 3_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N8 2.154(2) 4_576
Mn1 N3 2.170(2) .
Mn1 N6 2.192(2) .
Mn1 N1 2.2721(19) .
Mn1 N3 2.2818(19) 3_565
Mn1 N2 2.2955(18) .
N1 C1 1.329(3) .
N1 C5 1.347(3) .
N2 C6 1.268(3) .
N2 C7 1.464(3) .
N3 N4 1.190(3) .
N3 Mn1 2.2818(19) 3_565
N4 N5 1.157(3) .
N6 N7 1.164(3) .
N7 N8 1.142(3) .
N8 Mn1 2.154(2) 4_575
C1 C2 1.385(3) .
C2 C3 1.368(4) .
C3 C4 1.371(4) .
C4 C5 1.376(3) .
C5 C6 1.470(3) .
C7 C7 1.523(4) 3_566
