#------------------------------------------------------------------------------
#$Date: 2019-11-03 10:58:16 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221202 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/80/4128071.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_4128071
loop_
_publ_author_name
'Yang, Chen-Kai'
'Chen, Wang-Nan'
'Ding, Yan-Ting'
'Wang, Jing'
'Rao, Yin'
'Liao, Wei-Qiang'
'Xie, Yongfa'
'Zou, Wennan'
'Xiong, Ren-Gen'
_publ_section_title
;
 Directional Intermolecular Interactions for Precise Molecular Design of a
 High- Tc Multiaxial Molecular Ferroelectric.
;
_journal_issue                   4
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1781
_journal_page_last               1787
_journal_paper_doi               10.1021/jacs.8b13223
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'Cl O4, 0.779(C12)'
_chemical_formula_sum            'C7 H14 Cl N O4'
_chemical_formula_weight         211.64
_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'
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   '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                   6.2261(15)
_cell_length_b                   6.2261(15)
_cell_length_c                   6.2261(15)
_cell_measurement_reflns_used    95
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.8300
_cell_measurement_theta_min      3.2600
_cell_volume                     241.35(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'four-circle diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.4684
_diffrn_reflns_av_unetI/netI     0.1995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1161
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.707
_diffrn_reflns_theta_min         3.272
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.379
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       block
_exptl_crystal_F_000             105
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         78
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.2098
_refine_ls_R_factor_gt           0.1693
_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)+(0.0200P)²+0.0500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3274
_refine_ls_wR_factor_ref         0.3513
_reflns_Friedel_coverage         0.000
_reflns_number_gt                37
_reflns_number_total             78
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b13223_si_002.cif
_cod_data_source_block           Pm3m
_cod_original_cell_volume        241.35(17)
_cod_database_code               4128071
_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.
;
_shelx_estimated_absorpt_t_min   0.921
_shelx_estimated_absorpt_t_max   0.924
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, 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
Cl1 Cl 0.0000 0.0000 0.0000 0.177(7) Uani 1 48 d S T P
O1 O 0.0000 0.0000 0.231(3) 0.273(10) Uani 0.6666 8 d S T P
C2 C 0.3385(14) 0.3385(14) 0.5000 0.292(13) Uani 0.7785 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'
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'
Cl Cl 0.1484 0.1585 '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
O1 Cl1 O1 90.0 . 33
O1 Cl1 O1 180.0 . 25
O1 Cl1 O1 90.0 33 25
O1 Cl1 O1 90.0 . 5
O1 Cl1 O1 90.0 33 5
O1 Cl1 O1 90.0 25 5
O1 Cl1 O1 90.0 . 29
O1 Cl1 O1 90.0 33 29
O1 Cl1 O1 90.0 25 29
O1 Cl1 O1 180.0 5 29
O1 Cl1 O1 90.0 . 9
O1 Cl1 O1 180.0 33 9
O1 Cl1 O1 90.0 25 9
O1 Cl1 O1 90.0 5 9
O1 Cl1 O1 90.0 29 9
C2 C2 C2 60.0 11_566 31_556
C2 C2 C2 90.001(3) 11_566 9
C2 C2 C2 120.001(5) 31_556 9
C2 C2 C2 120.001(6) 11_566 5
C2 C2 C2 90.000(4) 31_556 5
C2 C2 C2 60.0 9 5
C2 C2 C2 90.0 11_566 3_656
C2 C2 C2 45.000(1) 31_556 3_656
C2 C2 C2 90.001(2) 9 3_656
C2 C2 C2 45.000(1) 5 3_656
C2 C2 C2 45.000(1) 11_566 27_565
C2 C2 C2 90.0 31_556 27_565
C2 C2 C2 45.000(1) 9 27_565
C2 C2 C2 90.001(1) 5 27_565
C2 C2 C2 90.0 3_656 27_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 O1 1.441(18) .
Cl1 O1 1.441(18) 33
Cl1 O1 1.441(18) 25
Cl1 O1 1.441(18) 5
Cl1 O1 1.441(18) 29
Cl1 O1 1.441(18) 9
C2 C2 1.422(12) 11_566
C2 C2 1.422(12) 31_556
C2 C2 1.422(12) 9
C2 C2 1.422(12) 5
C2 C2 2.011(17) 3_656
C2 C2 2.011(17) 27_565
