#------------------------------------------------------------------------------
#$Date: 2019-11-25 22:06:10 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241931 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/17/4131763.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_4131763
loop_
_publ_author_name
'Liao, Wei-Qiang'
'Tang, Yuan-Yuan'
'Li, Peng-Fei'
'You, Yu-Meng'
'Xiong, Ren-Gen'
_publ_section_title
;
 Large Piezoelectric Effect in a Lead-Free Molecular Ferroelectric Thin
 Film.
;
_journal_issue                   49
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18071
_journal_page_last               18077
_journal_paper_doi               10.1021/jacs.7b10449
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C4 H11 Br4 Mn N'
_chemical_formula_weight         447.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 95.66(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.914(10)
_cell_length_b                   16.332(14)
_cell_length_c                   6.869(3)
_cell_measurement_reflns_used    196
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.4132
_cell_volume                     1106.8(15)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku saturn 724'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_unetI/netI     0.1245
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5985
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.468
_diffrn_reflns_theta_min         3.673
_exptl_absorpt_coefficient_mu    15.576
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4052
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            PINK
_exptl_crystal_density_diffrn    2.687
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.09(4)
_refine_ls_extinction_coef       0.0023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.859
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         2506
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.859
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0198P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0843
_reflns_Friedel_coverage         0.978
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                1729
_reflns_number_total             2506
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b10449_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1106.7(15)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4131763
_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.
;
loop_
_space_group_symop_operation_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'
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
C1 C 0.9879(18) -0.5821(8) -0.125(2) 0.052(5) Uani 1 1 d . .
H1A H 1.0777 -0.5641 -0.1448 0.078 Uiso 1 1 calc R U
H1B H 0.9723 -0.5739 0.0094 0.078 Uiso 1 1 calc R U
H1C H 0.9228 -0.5513 -0.2078 0.078 Uiso 1 1 calc R U
C2 C 0.8586(14) -0.7070(9) -0.076(2) 0.045(4) Uani 1 1 d . .
H2A H 0.8754 -0.7007 0.0636 0.067 Uiso 1 1 calc R U
H2B H 0.8517 -0.7642 -0.1074 0.067 Uiso 1 1 calc R U
H2C H 0.7754 -0.6800 -0.1211 0.067 Uiso 1 1 calc R U
C3 C 0.9388(16) -0.6846(10) -0.387(2) 0.048(5) Uani 1 1 d . .
H3A H 0.8514 -0.6602 -0.4274 0.058 Uiso 1 1 calc R U
H3B H 0.9317 -0.7431 -0.4100 0.058 Uiso 1 1 calc R U
C4 C 1.1015(15) -0.7135(10) -0.104(2) 0.045(5) Uani 1 1 d . .
H4A H 1.1768 -0.6876 -0.1571 0.067 Uiso 1 1 calc R U
H4B H 1.0952 -0.7694 -0.1472 0.067 Uiso 1 1 calc R U
H4C H 1.1147 -0.7118 0.0360 0.067 Uiso 1 1 calc R U
N1 N 0.9741(12) -0.6695(6) -0.1735(14) 0.030(3) Uani 1 1 d . .
Br4 Br 1.0736(2) -0.63911(10) -0.5385(3) 0.0509(5) Uani 1 1 d . .
Br1 Br -0.17873(14) -0.06564(11) 0.22092(16) 0.0389(5) Uani 1 1 d . .
Br2 Br 0.18962(14) -0.06420(10) 0.27866(16) 0.0339(5) Uani 1 1 d . .
Br3 Br -0.00078(18) 0.12811(7) 0.2557(2) 0.0359(4) Uani 1 1 d . .
Mn4 Mn 0.0023(3) 0.00085(16) -0.0002(4) 0.0282(5) 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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
N1 C3 Br4 111.1(9) . .
C1 N1 C3 113.0(10) . .
C1 N1 C4 109.8(12) . .
C3 N1 C4 110.0(11) . .
C1 N1 C2 110.5(11) . .
C3 N1 C2 104.7(10) . .
C4 N1 C2 108.5(10) . .
Mn4 Br1 Mn4 78.99(9) . 2
Mn4 Br2 Mn4 77.90(9) 2 .
Mn4 Br3 Mn4 78.74(6) 2 .
Br1 Mn4 Br3 93.93(10) . 2_554
Br1 Mn4 Br1 97.14(12) . 2_554
Br3 Mn4 Br1 84.20(10) 2_554 2_554
Br1 Mn4 Br2 178.38(13) . 2_554
Br3 Mn4 Br2 85.19(9) 2_554 2_554
Br1 Mn4 Br2 84.13(10) 2_554 2_554
Br1 Mn4 Br3 83.86(9) . .
Br3 Mn4 Br3 177.78(12) 2_554 .
Br1 Mn4 Br3 96.28(11) 2_554 .
Br2 Mn4 Br3 97.01(10) 2_554 .
Br1 Mn4 Br2 83.86(10) . .
Br3 Mn4 Br2 95.58(11) 2_554 .
Br1 Mn4 Br2 178.99(12) 2_554 .
Br2 Mn4 Br2 94.87(12) 2_554 .
Br3 Mn4 Br2 83.98(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.468(16) .
C2 N1 1.513(16) .
C3 N1 1.491(16) .
C3 Br4 1.925(14) .
C4 N1 1.490(16) .
Br1 Mn4 2.692(3) .
Br1 Mn4 2.708(3) 2
Br2 Mn4 2.717(3) 2
Br2 Mn4 2.746(3) .
Br3 Mn4 2.690(3) 2
Br3 Mn4 2.724(3) .
Mn4 Br3 2.690(3) 2_554
Mn4 Br1 2.708(3) 2_554
Mn4 Br2 2.717(3) 2_554
