#------------------------------------------------------------------------------
#$Date: 2019-08-29 11:53:01 +0300 (Thu, 29 Aug 2019) $
#$Revision: 217843 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/35/7233564.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_7233564
loop_
_publ_author_name
'Marek Szafranski'
_publ_section_title
;
 Strong negative thermal expansion and relaxor ferroelectricity driven by
 supramolecular patterns
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7904
_journal_page_last               7913
_journal_paper_doi               10.1039/C3TC31609B
_journal_volume                  1
_journal_year                    2012
_chemical_formula_sum            'C6 H19 Cl N2 O3'
_chemical_formula_weight         202.45
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.313(3)
_cell_length_b                   16.988(11)
_cell_length_c                   12.159(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1097.4(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.83700
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1813
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         3.45
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             58
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0458
_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)+(0.0578P)²+1.8445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1166
_reflns_number_gt                429
_reflns_number_total             571
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000004.cif
_cod_data_source_block           PCOD1000004
_cod_original_cell_volume        1097.3(13)
_cod_database_code               7233564
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+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
N1 N 0.2382(3) 0.15957(9) 0.7500 0.0510(6) Uani 1 2 d S . .
C1 C 0.1444(6) 0.07863(17) 0.7500 0.0744(11) Uani 1 2 d S . .
C2 C 0.1450(4) 0.20201(17) 0.6523(2) 0.0768(9) Uani 1 1 d . . .
Cl1 Cl 0.0000 0.1181(8) 0.3678(10) 0.132(4) Uani 0.25 2 d SP . .
O1 O 0.0000 0.1181(8) 0.3678(10) 0.132(4) Uani 0.75 2 d SP . .
O2 O 0.0000 0.4197(7) 0.5453(12) 0.121(3) Uani 0.75 2 d SP . .
Cl2 Cl 0.0000 0.4197(7) 0.5453(12) 0.121(3) Uani 0.25 2 d SP . .
H1 H 0.234(5) 0.0397(10) 0.697(3) 0.105(9) Uani 0.50 1 d P . .
H1A H 0.200(5) 0.0611(12) 0.659(3) 0.104(6) Uani 0.50 1 d P . .
H2 H 0.232(4) 0.1864(18) 0.580(2) 0.150(12) Uani 0.50 1 d P . .
H2A H 0.204(4) 0.1606(13) 0.5837(10) 0.116(8) Uani 0.50 1 d P . .
H3 H 0.2127(12) 0.2602(4) 0.6548(7) 0.135(2) Uani 1 1 d . . .
H4 H 0.5000 0.1590(5) 0.7500 0.100(3) Uani 1 4 d S . .
H5 H -0.139(4) 0.4081(12) 0.573(2) 0.157(8) Uani 0.50 1 d P . .
H6 H -0.131(2) 0.1055(11) 0.3880(18) 0.118(5) Uani 0.50 1 d P . .
H7 H 0.0000 0.110(2) 0.307(3) 0.147(15) Uani 0.50 2 d SP . .
H8 H 0.0000 0.4609(17) 0.526(4) 0.15(2) Uani 0.50 2 d SP . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 '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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0000 0.0000 '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
C1 N1 C2 110.18(15) . 10_557
C1 N1 C2 110.18(15) . .
C2 N1 C2 107.3(3) 10_557 .
N1 C1 C1 109.92(13) . 3_556
N1 C2 C2 109.63(11) . 12
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.463(3) .
N1 C2 1.475(2) 10_557
N1 C2 1.475(2) .
C1 C1 1.535(6) 3_556
C2 C2 1.540(5) 12
