#------------------------------------------------------------------------------
#$Date: 2019-11-25 20:07:23 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241697 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/15/4131506.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_4131506
loop_
_publ_author_name
'Zhang, Wan-Ying'
'Tang, Yuan-Yuan'
'Li, Peng-Fei'
'Shi, Ping-Ping'
'Liao, Wei-Qiang'
'Fu, Da-Wei'
'Ye, Heng-Yun'
'Zhang, Yi'
'Xiong, Ren-Gen'
_publ_section_title
;
 Precise Molecular Design of High-Tc 3D Organic-Inorganic
 Perovskite Ferroelectric: [MeHdabco]RbI₃ (MeHdabco =
 N-Methyl-1,4-diazoniabicyclo[2.2.2]octane).
;
_journal_issue                   31
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10897
_journal_page_last               10902
_journal_paper_doi               10.1021/jacs.7b06013
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C6 H14 Br3 N2 Rb'
_chemical_formula_weight         439.39
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   6.798(2)
_cell_length_b                   6.798(2)
_cell_length_c                   6.798(2)
_cell_measurement_reflns_used    799
_cell_measurement_temperature    353(2)
_cell_measurement_theta_max      27.3124
_cell_measurement_theta_min      2.9956
_cell_volume                     314.15(16)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      353(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku saturn 724'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1153
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.304
_diffrn_reflns_theta_min         2.996
_exptl_absorpt_coefficient_mu    13.438
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7025
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.322
_exptl_crystal_description       block
_exptl_crystal_F_000             206
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.256
_refine_diff_density_min         -1.649
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       0.05(2)
_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   1.033
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0670
_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)+(0.0436P)²+3.9549P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1426
_reflns_Friedel_coverage         0.000
_reflns_number_gt                97
_reflns_number_total             102
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b06013_si_005.cif
_cod_data_source_block           shelxl
_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        314.2(3)
_cod_database_code               4131506
_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'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'y, x, -z'
'-x, y, -z'
'-y, -x, -z'
'z, x, y'
'-x, z, y'
'-z, -x, y'
'x, -z, y'
'z, -x, -y'
'x, z, -y'
'-z, x, -y'
'-x, -z, -y'
'y, z, x'
'-z, -y, -x'
'-z, y, x'
'z, y, -x'
'z, -y, x'
'y, -z, -x'
'-y, -z, x'
'-y, z, -x'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z'
'-y, -x, z'
'x, -y, z'
'y, x, z'
'-z, -x, -y'
'x, -z, -y'
'z, x, -y'
'-x, z, -y'
'-z, x, y'
'-x, -z, y'
'z, -x, y'
'x, z, y'
'-y, -z, -x'
'z, y, x'
'z, -y, -x'
'-z, -y, x'
'-z, y, -x'
'-y, z, x'
'y, z, -x'
'y, -z, x'
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
Rb1 Rb 0.0000 0.0000 0.0000 0.0474(16) Uani 1 48 d S T P
Br1 Br 0.5000 0.0000 0.0000 0.124(3) Uani 1 16 d S T P
C1 C 0.5000 0.348(3) 0.348(3) 0.28(3) Uani 0.8889 4 d S T P
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'
Br Br -0.2901 2.4595 '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'
Rb Rb -0.9393 2.9676 '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
Br1 Rb1 Br1 90.0 17 .
Br1 Rb1 Br1 90.0 17 1_455
Br1 Rb1 Br1 180.0 . 1_455
Br1 Rb1 Br1 90.0 17 2_545
Br1 Rb1 Br1 90.0 . 2_545
Br1 Rb1 Br1 90.0 1_455 2_545
Br1 Rb1 Br1 90.0 17 2
Br1 Rb1 Br1 90.0 . 2
Br1 Rb1 Br1 90.0 1_455 2
Br1 Rb1 Br1 180.0 2_545 2
Br1 Rb1 Br1 180.0 17 17_554
Br1 Rb1 Br1 90.0 . 17_554
Br1 Rb1 Br1 90.0 1_455 17_554
Br1 Rb1 Br1 90.0 2_545 17_554
Br1 Rb1 Br1 90.0 2 17_554
Rb1 Br1 Rb1 180.0 1_655 .
C1 C1 C1 60.000(1) 19_655 2_655
C1 C1 C1 120.000(3) 19_655 4_565
C1 C1 C1 90.000(3) 2_655 4_565
C1 C1 C1 90.0 19_655 17
C1 C1 C1 120.000(4) 2_655 17
C1 C1 C1 60.000(2) 4_565 17
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rb1 Br1 3.3990(10) 17
Rb1 Br1 3.3990(10) .
Rb1 Br1 3.3990(10) 1_455
Rb1 Br1 3.3990(10) 2_545
Rb1 Br1 3.3990(10) 2
Rb1 Br1 3.3990(10) 17_554
Br1 Rb1 3.3990(10) 1_655
C1 C1 1.46(3) 19_655
C1 C1 1.46(3) 2_655
C1 C1 1.46(3) 4_565
C1 C1 1.46(3) 17
