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#$Date: 2020-10-04 06:43:39 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257161 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/00/04/8000452.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_8000452
loop_
_publ_author_name
'Liu, Zhi-Bo'
'He, Lei'
'Shi, Ping-Ping'
'Ye, Qiong'
'Fu, Da-Wei'
_publ_section_title
;
 A Three-Dimensional Molecular Perovskite Ferroelastic with Two-Step
 Switching of Quadratic Nonlinear Optical Properties Tuned by Molecular
 Chiral Design.
;
_journal_issue                   19
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              7960
_journal_page_last               7965
_journal_paper_doi               10.1021/acs.jpclett.0c02235
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C12 Mn2 N20, 2(C16 N O4)'
_chemical_formula_sum            'C44 H0 Mn2 N22 O8'
_chemical_formula_weight         1074.54
_space_group_IT_number           140
_space_group_name_Hall           '-I 4 2c'
_space_group_name_H-M_alt        'I 4/m c m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.5389(5)
_cell_length_b                   11.5389(5)
_cell_length_c                   17.7377(16)
_cell_measurement_reflns_used    1463
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9030
_cell_measurement_theta_min      2.3430
_cell_volume                     2361.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'XtaLAB Mini II'
_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  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0141
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3723
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.613
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_refine_diff_density_max         1.864
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       0.0104(4)
_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_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         583
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.1396
_refine_ls_R_factor_gt           0.1296
_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)+(0.0200P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2698
_refine_ls_wR_factor_ref         0.2719
_reflns_number_gt                491
_reflns_number_total             583
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jz0c02235_si_003.cif
_cod_data_source_block           1-293K
_cod_depositor_comments
'Adding full bibliography for 8000451--8000455.cif.'
_cod_original_sg_symbol_Hall     -I42c
_cod_original_sg_symbol_H-M      I4/mcm
_cod_database_code               8000452
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z+1/2'
'x, -y, -z+1/2'
'y, x, -z+1/2'
'-y, -x, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'x+1/2, -y+1/2, -z+1'
'y+1/2, x+1/2, -z+1'
'-y+1/2, -x+1/2, -z+1'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z-1/2'
'-x, y, z-1/2'
'-y, -x, z-1/2'
'y, x, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
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 0.0453(3) Uani 1 8 d SU . .
N1 N 0.0447(4) 0.1877(4) 0.0000 0.0721(13) Uani 1 2 d SU . .
N3 N 0.0000 0.0000 0.1164(4) 0.136(3) Uani 1 4 d SU . .
C1 C 0.0835(4) 0.2772(4) 0.0000 0.0588(14) Uani 1 2 d SU . .
N2 N 0.1156(5) 0.3844(5) 0.0000 0.096(3) Uani 1 4 d SU . .
N4 N 0.0000 0.0000 0.1841(4) 0.183(4) Uani 1 4 d SU . .
N5 N 0.5000 1.0000 0.2500 0.076(2) Uani 1 8 d SU . .
C3 C 0.4411(7) 0.9411(7) 0.2911(6) 0.201(2) Uani 1 2 d SU . .
C4 C 0.4206(7) 0.8128(8) 0.3280(5) 0.248(2) Uani 1 1 d U . .
O1 O 0.3026(5) 0.8026(5) 0.3712(5) 0.222(2) Uani 1 2 d SU . .
C5 C 0.3904(8) 0.8904(8) 0.2805(8) 0.219(3) Uani 1 2 d SU . .
C2 C 0.0000 0.0000 0.1386(5) 0.146(3) Uani 1 4 d SU . .
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 N3 180.0 17 . ?
N3 Mn1 N1 90.0 17 17 ?
N3 Mn1 N1 90.0 . 17 ?
N3 Mn1 N1 90.0 17 . ?
N3 Mn1 N1 90.0 . . ?
N1 Mn1 N1 180.00(6) 17 . ?
N3 Mn1 N1 90.0 17 19 ?
N3 Mn1 N1 90.0 . 19 ?
N1 Mn1 N1 90.0 17 19 ?
N1 Mn1 N1 90.0 . 19 ?
N3 Mn1 N1 90.0 17 3 ?
N3 Mn1 N1 90.0 . 3 ?
N1 Mn1 N1 90.0 17 3 ?
N1 Mn1 N1 90.0 . 3 ?
N1 Mn1 N1 180.0(2) 19 3 ?
N3 Mn1 C2 0.0 17 17 ?
N3 Mn1 C2 180.0 . 17 ?
N1 Mn1 C2 90.0 17 17 ?
N1 Mn1 C2 90.0 . 17 ?
N1 Mn1 C2 90.0 19 17 ?
N1 Mn1 C2 90.0 3 17 ?
N3 Mn1 C2 180.0 17 . ?
N3 Mn1 C2 0.0 . . ?
N1 Mn1 C2 90.0 17 . ?
N1 Mn1 C2 90.0 . . ?
N1 Mn1 C2 90.0 19 . ?
N1 Mn1 C2 90.0 3 . ?
C2 Mn1 C2 180.0 17 . ?
C1 N1 Mn1 170.0(4) . . ?
N4 N3 Mn1 180.0 . . ?
N1 C1 N2 173.3(6) . . ?
C1 N2 C1 123.4(7) 31 . ?
C2 N4 N3 0.0 . . ?
C3 N5 C3 111.5(6) 2_675 28_655 ?
C3 N5 C3 111.5(6) 2_675 27_465 ?
C3 N5 C3 105.6(11) 28_655 27_465 ?
C3 N5 C3 105.6(11) 2_675 . ?
C3 N5 C3 111.5(6) 28_655 . ?
C3 N5 C3 111.5(6) 27_465 . ?
N5 C3 C4 146.4(4) . 32_455 ?
N5 C3 C4 146.5(4) . . ?
C4 C3 C4 65.0(7) 32_455 . ?
N5 C3 C3 34.3(3) . 28_655 ?
C4 C3 C3 155.4(10) 32_455 28_655 ?
C4 C3 C3 113.1(4) . 28_655 ?
N5 C3 C3 34.3(3) . 27_465 ?
C4 C3 C3 113.0(4) 32_455 27_465 ?
C4 C3 C3 155.4(10) . 27_465 ?
C3 C3 C3 57.6(7) 28_655 27_465 ?
C5 C4 C3 31.0(7) . . ?
C5 C4 O1 98.0(8) . . ?
C3 C4 O1 113.0(6) . . ?
C5 C4 C4 46.6(6) . 32_455 ?
C3 C4 C4 57.5(4) . 32_455 ?
O1 C4 C4 55.9(4) . 32_455 ?
C4 O1 C4 68.3(7) 32_455 . ?
C4 C5 C4 87.0(12) 32_455 . ?
N4 C2 Mn1 180.0 . . ?
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 2.065(6) 17 ?
Mn1 N3 2.065(6) . ?
Mn1 N1 2.226(5) 17 ?
Mn1 N1 2.226(5) . ?
Mn1 N1 2.226(5) 19 ?
Mn1 N1 2.226(5) 3 ?
Mn1 C2 2.459(8) 17 ?
Mn1 C2 2.459(8) . ?
N1 C1 1.126(7) . ?
N3 N4 1.202(10) . ?
C1 N2 1.291(6) . ?
N2 C1 1.291(6) 31 ?
N4 C2 0.807(11) . ?
N5 C3 1.207(11) 2_675 ?
N5 C3 1.207(11) 28_655 ?
N5 C3 1.207(11) 27_465 ?
N5 C3 1.207(11) . ?
C3 C4 1.636(13) 32_455 ?
C3 C4 1.636(13) . ?
C3 C3 1.994(19) 28_655 ?
C3 C3 1.994(19) 27_465 ?
C4 C5 1.275(13) . ?
C4 O1 1.566(11) . ?
C4 C4 1.758(18) 32_455 ?
O1 C4 1.566(11) 32_455 ?
C5 C4 1.279(13) 32_455 ?
