#------------------------------------------------------------------------------
#$Date: 2017-02-04 15:44:10 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191566 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/72/7227294.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_7227294
loop_
_publ_author_name
'Xia, Bin'
'Wang, Kai'
'Wang, Qing-Lun'
'Ma, Yue'
'Tong, Yu-Zhang'
'Liao, Dai-Zheng'
_publ_section_title
;
 Crystal structure and magnetic properties of two manganese(ii)
 homometallic coordination polymers
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              811
_journal_paper_doi               10.1039/C6CE02178F
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C6 H4 Mn N4'
_chemical_formula_weight         187.07
_space_group_crystal_system      orthorhombic
_space_group_IT_number           66
_space_group_name_Hall           '-C 2 2c'
_space_group_name_H-M_alt        'C c c m'
_symmetry_space_group_name_Hall  '-C 2 2c'
_symmetry_space_group_name_H-M   'C c c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-12-15 deposited with the CCDC.
2016-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1570(14)
_cell_length_b                   12.806(3)
_cell_length_c                   7.8560(16)
_cell_measurement_reflns_used    4050
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.56
_cell_measurement_theta_min      3.18
_cell_volume                     720.0(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4050
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.563
_diffrn_reflns_theta_min         3.182
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.761
_exptl_absorpt_correction_T_max  0.8720
_exptl_absorpt_correction_T_min  0.8165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0381P)²+0.3264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0699
_reflns_Friedel_coverage         0.000
_reflns_number_gt                453
_reflns_number_total             530
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce02178f2.cif
_cod_data_source_block           Q86
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7227294--7227295.cif.
;
_cod_database_code               7227294
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_res_file
;

    Q86.res created by SHELXL-2014/7

TITL QS86 in Cccm
CELL 0.71073   7.1570  12.8060   7.8560  90.000  90.000  90.000
ZERR    4.00   0.0014   0.0026   0.0016   0.000   0.000   0.000
LATT 7
SYMM -X, -Y, Z
SYMM -X, Y, 0.5-Z
SYMM X, -Y, 0.5-Z
SFAC C  H  N  Mn
UNIT 24 16 16 4
L.S. 40
ACTA
BOND
FMAP 2
PLAN 20
EADP C1 N1
EXYZ C1 N1
WGHT    0.038100    0.326400
FVAR       0.21380
MOLE 1
MN1   4    0.250000    0.250000    0.500000    10.25000    0.01935    0.02322 =
         0.02703    0.00000    0.00000    0.00369
C1    1    0.055565    0.191448    0.301218    10.50000    0.03239    0.03761 =
         0.03741   -0.00062   -0.00239    0.00037
N1    3    0.055565    0.191448    0.301218    10.50000    0.03239    0.03761 =
         0.03741   -0.00062   -0.00239    0.00037
N2    3    0.091697    0.405679    0.500000    10.50000    0.02373    0.02565 =
         0.04187    0.00000    0.00000    0.00476
C2    1   -0.090961    0.411493    0.500000    10.50000    0.02661    0.02427 =
         0.07349    0.00000    0.00000    0.00123
AFIX  43
H2    2   -0.160670    0.350205    0.500000    10.50000   -1.20000
AFIX   0
C3    1    0.181063    0.495275    0.500000    10.50000    0.02190    0.03087 =
         0.07355    0.00000    0.00000    0.00477
AFIX  43
H3    2    0.311003    0.494791    0.500000    10.50000   -1.20000
AFIX   0
HKLF 4

REM  QS86 in Cccm
REM R1 =  0.0249 for     453 Fo > 4sig(Fo)  and  0.0316 for all     530 data
REM     32 parameters refined using      0 restraints

END

WGHT      0.0380      0.3341

REM Highest difference peak  0.348,  deepest hole -0.330,  1-sigma level  0.067
Q1    1   0.1621  0.2456  0.4053  11.00000  0.05    0.35
Q2    1   0.0169  0.4095  0.5000  10.50000  0.05    0.23
Q3    1   0.1188  0.1964  0.2689  11.00000  0.05    0.21
Q4    1   0.1382  0.5403  0.5000  10.50000  0.05    0.20
Q5    1   0.1416  0.4556  0.4467  11.00000  0.05    0.20
Q6    1   0.1290  0.3397  0.5000  10.50000  0.05    0.20
Q7    1  -0.1601  0.3500  0.3949  11.00000  0.05    0.18
Q8    1   0.0250  0.1986  0.3443  11.00000  0.05    0.18
Q9    1  -0.2500  0.2500  0.5000  10.25000  0.05    0.17
Q10   1  -0.0178  0.4147  0.4347  11.00000  0.05    0.16
Q11   1   0.1509  0.3896  0.4438  11.00000  0.05    0.16
Q12   1   0.0603  0.4130  0.2858  11.00000  0.05    0.15
Q13   1   0.4286  0.4088  0.5000  10.50000  0.05    0.15
Q14   1   0.0000  0.5000  0.2500  10.25000  0.05    0.15
Q15   1   0.0371  0.4108  0.4044  11.00000  0.05    0.15
Q16   1   0.3168  0.4959  0.5926  11.00000  0.05    0.15
Q17   1   0.2451  0.2290  0.3372  11.00000  0.05    0.14
Q18   1  -0.0074  0.2130  0.2946  11.00000  0.05    0.14
Q19   1   0.0546  0.1395  0.2867  11.00000  0.05    0.14
Q20   1   0.0935  0.3592  0.3745  11.00000  0.05    0.14
;
_shelx_res_checksum              83153
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z+1/2'
'x, -y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z-1/2'
'-x, y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
'-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mn1 Mn 0.2500 0.2500 0.5000 0.02320(17) Uani 1 4 d S T P
C1 C 0.05557(19) 0.19145(12) 0.3012(2) 0.0358(4) Uani 0.5 1 d . . P
N1 N 0.05557(19) 0.19145(12) 0.3012(2) 0.0358(4) Uani 0.5 1 d . . P
N2 N 0.0917(2) 0.40568(14) 0.5000 0.0304(4) Uani 1 2 d S T P
C2 C -0.0910(3) 0.41149(18) 0.5000 0.0415(6) Uani 1 2 d S T P
H2 H -0.1607 0.3502 0.5000 0.050 Uiso 1 2 calc R U P
C3 C 0.1811(3) 0.4953(2) 0.5000 0.0421(6) Uani 1 2 d S T P
H3 H 0.3110 0.4948 0.5000 0.051 Uiso 1 2 calc R U P
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.0193(2) 0.0232(3) 0.0270(3) 0.000 0.000 0.00369(15)
C1 0.0324(7) 0.0376(8) 0.0374(8) -0.0006(7) -0.0024(6) 0.0004(6)
N1 0.0324(7) 0.0376(8) 0.0374(8) -0.0006(7) -0.0024(6) 0.0004(6)
N2 0.0237(9) 0.0257(9) 0.0419(11) 0.000 0.000 0.0048(7)
C2 0.0266(11) 0.0243(11) 0.0735(19) 0.000 0.000 0.0012(8)
C3 0.0219(9) 0.0309(11) 0.0736(19) 0.000 0.000 0.0048(10)
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
C1 Mn1 N1 180.0 . 13_556
C1 Mn1 C1 180.0 . 13_556
N1 Mn1 C1 0.0 13_556 13_556
C1 Mn1 N1 89.3 . 10_556
N1 Mn1 N1 90.70(8) 13_556 10_556
C1 Mn1 N1 90.70(8) 13_556 10_556
C1 Mn1 C1 90.70(8) . 6
N1 Mn1 C1 89.3 13_556 6
C1 Mn1 C1 89.30(8) 13_556 6
N1 Mn1 C1 180.0 10_556 6
C1 Mn1 C1 89.30(8) . 10_556
N1 Mn1 C1 90.7 13_556 10_556
C1 Mn1 C1 90.70(8) 13_556 10_556
N1 Mn1 C1 0.0 10_556 10_556
C1 Mn1 C1 180.00(7) 6 10_556
C1 Mn1 N1 90.7 . 6
N1 Mn1 N1 89.30(8) 13_556 6
C1 Mn1 N1 89.30(8) 13_556 6
N1 Mn1 N1 180.0 10_556 6
C1 Mn1 N1 0.00(9) 6 6
C1 Mn1 N1 180.0 10_556 6
C1 Mn1 N2 89.08(5) . .
N1 Mn1 N2 90.92(5) 13_556 .
C1 Mn1 N2 90.92(5) 13_556 .
N1 Mn1 N2 89.08(5) 10_556 .
C1 Mn1 N2 90.92(5) 6 .
C1 Mn1 N2 89.08(5) 10_556 .
N1 Mn1 N2 90.92(5) 6 .
C1 Mn1 N2 90.92(5) . 13_556
N1 Mn1 N2 89.08(5) 13_556 13_556
C1 Mn1 N2 89.08(5) 13_556 13_556
N1 Mn1 N2 90.92(5) 10_556 13_556
C1 Mn1 N2 89.08(5) 6 13_556
C1 Mn1 N2 90.92(5) 10_556 13_556
N1 Mn1 N2 89.08(5) 6 13_556
N2 Mn1 N2 180.0 . 13_556
N1 C1 C1 0.0 3 3
N1 C1 Mn1 160.07(5) 3 .
C1 C1 Mn1 160.07(5) 3 .
C2 N2 C3 115.88(19) . .
C2 N2 Mn1 122.87(16) . .
C3 N2 Mn1 121.25(14) . .
N2 C2 C3 121.6(2) . 9_566
N2 C3 C2 122.5(2) . 9_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 C1 2.2220(15) .
Mn1 N1 2.2220(15) 13_556
Mn1 C1 2.2220(15) 13_556
Mn1 N1 2.2220(15) 10_556
Mn1 C1 2.2220(15) 6
Mn1 C1 2.2220(15) 10_556
Mn1 N1 2.2220(15) 6
Mn1 N2 2.2931(17) .
Mn1 N2 2.2931(17) 13_556
C1 N1 1.131(3) 3
C1 C1 1.131(3) 3
N2 C2 1.309(3) .
N2 C3 1.314(3) .
C2 C3 1.357(3) 9_566
C3 C2 1.357(3) 9_566
