#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/42/7204238.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_7204238
loop_
_publ_author_name
'Hou, Hongwei'
'Wei, Yongli'
'Song, Yinglin'
'Zhu, Yu'
'Li, Linke'
'Fan, Yaoting'
_publ_section_title
;
 Two novel two-dimensional double-sheet layered manganese(ii)
 coordination polymers: synthesis, crystal structures and third-order
 nonlinear optical properties
;
_journal_issue                   4
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              838
_journal_paper_doi               10.1039/b107375n
_journal_volume                  12
_journal_year                    2002
_chemical_formula_sum            'C26 H28 Mn N10'
_chemical_formula_weight         535.52
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.76(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.439(4)
_cell_length_b                   7.1280(14)
_cell_length_c                   21.489(4)
_cell_measurement_reflns_used    190
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2
_cell_volume                     2745.7(11)
_computing_cell_refinement       raxis
_computing_data_collection       raxis
_computing_data_reduction        raxis
_computing_molecular_graphics    texsan
_computing_publication_material  texsan
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.8763
_diffrn_measured_fraction_theta_max 0.8763
_diffrn_measurement_device_type  R-axis-IV
_diffrn_measurement_method       'Osillation   frames'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            2413
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  0.9041
_exptl_absorpt_correction_T_min  0.9041
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.00183(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0613
_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)+(0.0310P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                1936
_reflns_number_total             2413
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b107375n.txt
_cod_data_source_block           c2c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_cell_volume        2745.8(9)
_cod_original_sg_symbol_H-M      C2/C
_cod_database_code               7204238
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.0000 0.0000 0.0000 0.03244(11) Uani 1 2 d S . .
N1 N 0.06785(10) -0.2502(2) 0.03831(8) 0.0464(5) Uani 1 1 d . . .
N2 N 0.12930(10) -0.2906(2) 0.07375(8) 0.0464(5) Uani 1 1 d . . .
N3 N 0.18892(12) -0.3353(4) 0.11046(13) 0.0982(9) Uani 1 1 d . . .
N4 N 0.05119(9) 0.1511(2) 0.10473(7) 0.0376(5) Uani 1 1 d . . .
N5 N -0.08879(8) -0.1242(2) 0.03407(7) 0.0373(5) Uani 1 1 d . . .
C1 C 0.09305(14) 0.0604(3) 0.16066(9) 0.0581(7) Uani 1 1 d . . .
H1A H 0.1040 -0.0651 0.1569 0.070 Uiso 1 1 calc R . .
C2 C 0.12128(14) 0.1414(3) 0.22385(10) 0.0674(8) Uani 1 1 d . . .
H2A H 0.1503 0.0703 0.2610 0.081 Uiso 1 1 calc R . .
C3 C 0.10689(11) 0.3258(3) 0.23233(9) 0.0432(6) Uani 1 1 d . . .
C4 C 0.06495(13) 0.4211(3) 0.17431(10) 0.0538(7) Uani 1 1 d . . .
H4A H 0.0543 0.5474 0.1767 0.065 Uiso 1 1 calc R . .
C5 C 0.03858(12) 0.3308(3) 0.11258(9) 0.0465(6) Uani 1 1 d . . .
H5A H 0.0105 0.3998 0.0745 0.056 Uiso 1 1 calc R . .
C6 C 0.13770(13) 0.4185(3) 0.30101(9) 0.0535(7) Uani 1 1 d . . .
H6A H 0.0968 0.4742 0.3098 0.064 Uiso 1 1 calc R . .
H6B H 0.1602 0.3233 0.3351 0.064 Uiso 1 1 calc R . .
C7 C 0.19501(13) 0.5683(3) 0.30756(10) 0.0565(7) Uani 1 1 d . . .
H7B H 0.2294(10) 0.529(3) 0.2892(8) 0.061(6) Uiso 1 1 d . . .
H7A H 0.1679(12) 0.681(3) 0.2760(10) 0.086(8) Uiso 1 1 d . . .
C8 C -0.23802(12) -0.3648(4) 0.11900(10) 0.0586(7) Uani 1 1 d . . .
H8B H -0.2640(12) -0.487(3) 0.0919(10) 0.081(7) Uiso 1 1 d . . .
H8A H -0.2737(11) -0.274(3) 0.1187(9) 0.063(7) Uiso 1 1 d . . .
C9 C -0.10701(11) -0.3059(3) 0.02718(9) 0.0411(6) Uani 1 1 d . . .
H9A H -0.0861 -0.3816 0.0039 0.049 Uiso 1 1 calc R . .
C10 C -0.15509(11) -0.3883(3) 0.05256(9) 0.0465(7) Uani 1 1 d . . .
H10A H -0.1660 -0.5155 0.0458 0.056 Uiso 1 1 calc R . .
C11 C -0.18708(11) -0.2807(3) 0.08825(9) 0.0420(6) Uani 1 1 d . . .
C12 C -0.17023(12) -0.0918(3) 0.09370(10) 0.0486(6) Uani 1 1 d . . .
H12A H -0.1913 -0.0124 0.1158 0.058 Uiso 1 1 calc R . .
C13 C -0.12218(11) -0.0210(3) 0.06639(9) 0.0479(6) Uani 1 1 d . . .
H13A H -0.1123 0.1071 0.0707 0.058 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
_geom_angle_publ_flag
N1 Mn1 N1 180.00(14) . 5 ?
N1 Mn1 N5 89.08(6) . . ?
N1 Mn1 N5 90.92(6) 5 . ?
N1 Mn1 N5 90.92(6) . 5 ?
N1 Mn1 N5 89.08(6) 5 5 ?
N5 Mn1 N5 180.00(6) . 5 ?
N1 Mn1 N4 87.53(6) . 5 ?
N1 Mn1 N4 92.47(6) 5 5 ?
N5 Mn1 N4 92.11(6) . 5 ?
N5 Mn1 N4 87.89(6) 5 5 ?
N1 Mn1 N4 92.47(6) . . ?
N1 Mn1 N4 87.53(6) 5 . ?
N5 Mn1 N4 87.89(6) . . ?
N5 Mn1 N4 92.11(6) 5 . ?
N4 Mn1 N4 180.00(4) 5 . ?
N2 N1 Mn1 139.33(14) . . ?
N3 N2 N1 177.1(3) . . ?
C5 N4 C1 115.64(16) . . ?
C5 N4 Mn1 122.37(11) . . ?
C1 N4 Mn1 121.96(14) . . ?
C9 N5 C13 115.42(19) . . ?
C9 N5 Mn1 122.55(14) . . ?
C13 N5 Mn1 121.89(13) . . ?
N4 C1 C2 123.9(2) . . ?
C3 C2 C1 120.6(2) . . ?
C2 C3 C4 115.63(18) . . ?
C2 C3 C6 121.65(18) . . ?
C4 C3 C6 122.7(2) . . ?
C3 C4 C5 120.6(2) . . ?
N4 C5 C4 123.58(18) . . ?
C7 C6 C3 113.54(18) . . ?
C6 C7 C8 113.64(19) . 2_565 ?
C11 C8 C7 112.41(18) . 2_545 ?
N5 C9 C10 124.0(2) . . ?
C9 C10 C11 119.9(2) . . ?
C12 C11 C10 116.3(2) . . ?
C12 C11 C8 121.6(2) . . ?
C10 C11 C8 122.1(2) . . ?
C13 C12 C11 120.0(2) . . ?
N5 C13 C12 124.4(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 N1 2.1811(17) . ?
Mn1 N1 2.1811(17) 5 ?
Mn1 N5 2.2969(17) . ?
Mn1 N5 2.2969(17) 5 ?
Mn1 N4 2.3414(15) 5 ?
Mn1 N4 2.3414(15) . ?
N1 N2 1.177(2) . ?
N2 N3 1.166(3) . ?
N4 C5 1.327(3) . ?
N4 C1 1.329(2) . ?
N5 C9 1.336(3) . ?
N5 C13 1.339(3) . ?
C1 C2 1.379(3) . ?
C2 C3 1.370(3) . ?
C3 C4 1.376(3) . ?
C3 C6 1.513(3) . ?
C4 C5 1.382(3) . ?
C6 C7 1.510(3) . ?
C7 C8 1.548(3) 2_565 ?
C8 C11 1.511(3) . ?
C8 C7 1.548(3) 2_545 ?
C9 C10 1.382(3) . ?
C10 C11 1.390(3) . ?
C11 C12 1.380(3) . ?
C12 C13 1.377(3) . ?
