#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:10:01 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229794 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/54/7045424.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_7045424
loop_
_publ_author_name
'Zhu, Xiao'
'Zhang, Wan-Ying'
'Chen, Cheng'
'Ye, Qiong'
'Fu, Da-Wei'
_publ_section_title
;
 Challenge in optoelectronic duplex switches: a red emission large-size
 single crystal and a unidirectional flexible thin film of a hybrid
 multifunctional material.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2344
_journal_page_last               2351
_journal_paper_doi               10.1039/c7dt04489e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C24 H81 Cl13 Mn2 N16'
_chemical_formula_weight         1164.78
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-04-10 deposited with the CCDC.
2018-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   10(5)
_cell_length_b                   10(5)
_cell_length_c                   73(73)
_cell_measurement_temperature    293(2)
_cell_volume                     6322(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       72
_diffrn_reflns_limit_l_min       -71
_diffrn_reflns_number            6234
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    1.470
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3648
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.373
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1336
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.554
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0894
_refine_ls_shift/su_max          0.070
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0796P)²+178.5554P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2574
_refine_ls_wR_factor_ref         0.2587
_reflns_number_gt                1267
_reflns_number_total             1336
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt04489e2.cif
_cod_data_source_block           c
_cod_depositor_comments
'Adding full bibliography for 7045424--7045425.cif.'
_cod_original_cell_volume        6322(7160)
_cod_database_code               7045424
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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
Mn2 Mn 1.0000 1.0000 0.0000 0.0256(3) Uani 1 6 d SU . .
Cl3 Cl 1.02956(9) 0.79681(9) 0.020319(12) 0.0327(2) Uani 1 1 d U . .
Mn1 Mn -0.3333 0.3333 0.0833 0.0301(3) Uani 1 6 d SU . .
Cl2 Cl -0.3333 0.08660(12) 0.0833 0.0372(3) Uani 1 2 d SU . .
Cl1 Cl -0.3333 0.3333 0.04632(3) 0.0419(4) Uani 1 3 d SU . .
Cl4 Cl -0.6667 -0.3333 0.093975(18) 0.0254(3) Uani 1 3 d S . .
N2 N -1.0407(3) -0.7435(3) 0.04857(4) 0.0296(8) Uani 1 1 d U . .
H2C H -1.0808 -0.8300 0.0557 0.044 Uiso 1 1 calc R . .
H2D H -1.0106 -0.7655 0.0380 0.044 Uiso 1 1 calc R . .
H2E H -1.1154 -0.7161 0.0466 0.044 Uiso 1 1 calc R . .
N1 N -0.6667 -0.3333 0.05215(7) 0.0240(11) Uani 1 3 d SU . .
C1 C -0.8992(3) -0.6083(3) 0.05758(5) 0.0260(8) Uani 1 1 d U . .
H1A H -0.8177 -0.6378 0.0598 0.031 Uiso 1 1 calc R . .
H1B H -0.9310 -0.5846 0.0692 0.031 Uiso 1 1 calc R . .
C2 C -0.8316(3) -0.4614(3) 0.04542(4) 0.0242(8) Uani 1 1 d U . .
H2A H -0.9040 -0.4183 0.0454 0.029 Uiso 1 1 calc R . .
H2B H -0.8228 -0.4916 0.0330 0.029 Uiso 1 1 calc R . .
N3 N 0.6667 0.3333 -0.00935(8) 0.507(7) Uiso 0.50 3 d SPDU . 1
C3 C 0.5028(10) 0.1884(8) -0.00360(10) 0.432(4) Uani 0.50 1 d PDU A 1
H3A H 0.4380 0.2229 0.0031 0.519 Uiso 0.50 1 calc PR A 1
H3B H 0.4426 0.1248 -0.0140 0.519 Uiso 0.50 1 calc PR A 1
C4 C 0.5546(7) 0.1012(7) 0.00794(14) 0.433(5) Uani 0.50 1 d PDU A 1
H4A H 0.6218 0.1673 0.0179 0.519 Uiso 0.50 1 calc PR A 1
H4B H 0.6118 0.0589 0.0011 0.519 Uiso 0.50 1 calc PR A 1
N4 N 0.3892(11) -0.0353(10) 0.01486(11) 0.496(7) Uani 0.50 1 d PDU A 1
H4C H 0.4041 -0.1020 0.0220 0.743 Uiso 0.25 1 calc PR A 1
H4D H 0.3281 -0.0894 0.0054 0.743 Uiso 0.50 1 calc PR A 1
H4E H 0.3406 0.0072 0.0212 0.743 Uiso 0.50 1 calc PR A 1
N3' N 0.6667 0.3333 -0.00186(13) 0.518(7) Uiso 0.50 3 d SPDU . 2
C3' C 0.5140(14) 0.1650(9) -0.00999(9) 0.435(5) Uani 0.50 1 d PDU B 2
H3'A H 0.4223 0.1736 -0.0140 0.523 Uiso 0.50 1 calc PR B 2
H3'B H 0.5431 0.1079 -0.0187 0.523 Uiso 0.50 1 calc PR B 2
C4' C 0.5078(9) 0.1163(9) 0.00892(11) 0.410(5) Uani 0.50 1 d PDU B 2
H4'A H 0.5018 0.1917 0.0172 0.492 Uiso 0.50 1 calc PR B 2
H4'B H 0.5997 0.1047 0.0121 0.492 Uiso 0.50 1 calc PR B 2
N4' N 0.3503(11) -0.0472(10) 0.00880(12) 0.514(9) Uani 0.50 1 d PDU B 2
H4'C H 0.3331 -0.0913 0.0198 0.770 Uiso 0.25 1 calc PR B 2
H4'D H 0.3582 -0.1121 0.0007 0.770 Uiso 0.50 1 calc PR B 2
H4'E H 0.2687 -0.0326 0.0058 0.770 Uiso 0.50 1 calc PR B 2
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'
Cl Cl 0.1484 0.1585 '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'
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
Cl3 Mn2 Cl3 91.7(3) 20_565 21_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn2 Cl3 2.6(12) 20_565
Mn2 Cl3 2.6(12) 21_655
Mn2 Cl3 2.6(12) 19_775
Mn2 Cl3 2.6(12) 2_765
Mn2 Cl3 2.6(12) .
Mn2 Cl3 2.6(12) 3_675
Mn1 Cl2 2.4(12) .
Mn1 Cl2 2.4(12) 2_565
Mn1 Cl2 2.4(12) 3_455
Mn1 Cl1 3(3) 16_454
Mn1 Cl1 3(3) .
N2 C1 1.5(7) .
N1 C2 1.5(7) 3_445
N1 C2 1.5(7) .
N1 C2 1.5(7) 2_455
C1 C2 1.5(7) .
N3 C3 1.5(7) 2_655
N3 C3 1.5(7) .
N3 C3 1.5(7) 3_665
C3 C4 1.4(7) .
C4 N4 1.6(7) .
N3' C3' 1.7(8) 2_655
N3' C3' 1.7(8) .
N3' C3' 1.7(8) 3_665
C3' C4' 1.5(13) .
C4' N4' 1.5(8) .
