#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:13:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179804 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/00/7010065.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_7010065
loop_
_publ_author_name
'Sun, Bai-Wang'
'Gao, Song'
'Ma, Bao-Qing'
'Niu, De-Zhong'
'Wang, Zhe-Ming'
_publ_section_title
;
 Syntheses, structures and magnetic properties of three-dimensional
 co-ordination polymers constructed by dimer subunits
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4187
_journal_paper_doi               10.1039/b005612j
_journal_year                    2000
_chemical_formula_sum            'C9 H6 Mn N8 O'
_chemical_formula_weight         297.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.795(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8655(3)
_cell_length_b                   12.1640(4)
_cell_length_c                   10.5046(3)
_cell_measurement_reflns_used    22515
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.84
_cell_measurement_theta_min      3.40
_cell_volume                     1256.18(7)
_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, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.76
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22515
_diffrn_reflns_theta_full        27.84
_diffrn_reflns_theta_max         27.84
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    1.056
_exptl_absorpt_correction_T_max  0.102
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0336
_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)+(0.0468P)²+0.5263P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0934
_reflns_number_gt                2565
_reflns_number_total             2970
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b005612j.txt
_cod_data_source_block           Mn(apo)(N(CN)2)2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      ' P 2(1)/n '
_cod_database_code               7010065
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.01568(3) 0.03119(2) 0.33364(3) 0.03595(13) Uani 1 1 d . . .
O1 O -0.05337(14) 0.09406(10) 0.51631(13) 0.0408(3) Uani 1 1 d . . .
N1 N -0.08165(16) 0.20038(12) 0.54006(14) 0.0361(3) Uani 1 1 d . . .
N2 N -0.3047(2) 0.1609(2) 0.4944(3) 0.0792(7) Uani 1 1 d . . .
H1 H -0.3938 0.1799 0.4869 0.080 Uiso 1 1 d R . .
H2 H -0.2794 0.0897 0.4782 0.080 Uiso 1 1 d R . .
N3 N -0.0323(2) 0.18709(15) 0.2402(2) 0.0591(5) Uani 1 1 d . . .
N4 N -0.0832(2) 0.38234(15) 0.2200(2) 0.0648(6) Uani 1 1 d . . .
N5 N -0.3062(2) 0.46839(16) 0.2141(2) 0.0587(5) Uani 1 1 d . . .
N6 N 0.0880(2) -0.08100(15) 0.19111(19) 0.0561(5) Uani 1 1 d . . .
N7 N 0.0992(2) -0.25999(17) 0.0867(2) 0.0642(6) Uani 1 1 d . . .
N8 N 0.27747(19) -0.39895(16) 0.11428(19) 0.0543(5) Uani 1 1 d . . .
C1 C -0.2119(2) 0.23367(19) 0.5281(2) 0.0501(5) Uani 1 1 d . . .
C2 C -0.2362(3) 0.3477(2) 0.5552(2) 0.0647(7) Uani 1 1 d . . .
H3 H -0.3277 0.3767 0.5475 0.080 Uiso 1 1 d R . .
C3 C -0.1302(3) 0.4123(2) 0.5927(3) 0.0700(7) Uani 1 1 d . . .
H4 H -0.1476 0.4894 0.6142 0.080 Uiso 1 1 d R . .
C4 C 0.0003(3) 0.3752(2) 0.6036(3) 0.0713(7) Uani 1 1 d . . .
H5 H 0.0740 0.4256 0.6296 0.080 Uiso 1 1 d R . .
C5 C 0.0231(3) 0.26934(17) 0.5770(2) 0.0532(5) Uani 1 1 d . . .
H6 H 0.1152 0.2414 0.5831 0.080 Uiso 1 1 d R . .
C6 C -0.0627(2) 0.27753(17) 0.2315(2) 0.0463(5) Uani 1 1 d . . .
C7 C -0.2044(2) 0.42288(16) 0.2176(2) 0.0460(5) Uani 1 1 d . . .
C8 C 0.1011(2) -0.16562(17) 0.14535(19) 0.0463(5) Uani 1 1 d . . .
C9 C 0.1983(2) -0.33016(17) 0.10545(18) 0.0431(4) Uani 1 1 d . . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Mn1 N6 107.87(8) . . y
N3 Mn1 O1 161.15(7) . 3_556 y
N6 Mn1 O1 90.75(6) . 3_556 y
N3 Mn1 N5 91.99(8) . 2_445 y
N6 Mn1 N5 88.93(8) . 2_445 y
O1 Mn1 N5 91.26(6) 3_556 2_445 y
N3 Mn1 O1 91.07(7) . . y
N6 Mn1 O1 160.92(6) . . y
O1 Mn1 O1 70.48(5) 3_556 . y
N5 Mn1 O1 88.10(7) 2_445 . y
N3 Mn1 N8 86.49(8) . 2 y
N6 Mn1 N8 93.52(8) . 2 y
O1 Mn1 N8 89.53(6) 3_556 2 y
N5 Mn1 N8 177.42(7) 2_445 2 y
O1 Mn1 N8 89.85(6) . 2 y
N1 O1 Mn1 123.75(11) . 3_556 y
N1 O1 Mn1 124.84(10) . . y
Mn1 O1 Mn1 109.52(5) 3_556 . y
C1 N1 O1 118.83(16) . . y
C1 N1 C5 122.57(18) . . y
O1 N1 C5 118.60(17) . . y
C6 N3 Mn1 157.6(2) . . y
C7 N4 C6 120.9(2) . . y
C7 N5 Mn1 166.13(19) . 2_455 y
C8 N6 Mn1 154.16(19) . . y
C9 N7 C8 121.7(2) . . y
C9 N8 Mn1 154.35(18) . 2_545 y
N2 C1 N1 117.8(2) . . y
N2 C1 C2 125.7(2) . . ?
N1 C1 C2 116.5(2) . . ?
C3 C2 C1 118.9(2) . . ?
C2 C3 C4 122.7(2) . . ?
C5 C4 C3 118.4(3) . . ?
C4 C5 N1 120.9(2) . . ?
N3 C6 N4 173.6(3) . . ?
N5 C7 N4 173.4(2) . . ?
N6 C8 N7 172.3(2) . . ?
N8 C9 N7 173.1(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N3 2.1692(18) . y
Mn1 N6 2.1889(18) . y
Mn1 O1 2.2014(13) 3_556 y
Mn1 N5 2.2212(19) 2_445 y
Mn1 O1 2.2248(13) . y
Mn1 N8 2.2359(18) 2 y
O1 N1 1.3507(18) . y
O1 Mn1 2.2014(13) 3_556 y
N1 C1 1.343(3) . y
N1 C5 1.362(3) . y
N2 C1 1.301(3) . y
N3 C6 1.142(3) . y
N4 C7 1.292(3) . y
N4 C6 1.295(3) . y
N5 C7 1.144(3) . y
N5 Mn1 2.2212(19) 2_455 y
N6 C8 1.148(3) . y
N7 C9 1.300(3) . y
N7 C8 1.302(3) . y
N8 C9 1.143(3) . y
N8 Mn1 2.2359(18) 2_545 y
C1 C2 1.440(3) . y
C2 C3 1.341(4) . y
C3 C4 1.359(4) . y
C4 C5 1.341(3) . y
