#------------------------------------------------------------------------------
#$Date: 2019-11-13 02:25:12 +0200 (Wed, 13 Nov 2019) $
#$Revision: 227683 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/28/1552862.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_1552862
loop_
_publ_author_name
'Nie, Yu'
'Zhang, Zhi-Xu'
'Shi, Ping-Ping'
'Zhang, Wan-Ying'
'Ye, Qiong'
'Fu, Da-Wei'
_publ_section_title
;
 Flexible Thin Film and Bulk Switchable Relaxor Coexisting Most Optimal
 473 nm Blue Light without Blue-Light Hazard/Visual Injury
;
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_paper_doi               10.1021/acs.jpcc.9b09239
_journal_year                    2019
_chemical_formula_sum            'C14 H16 Cl4 D6 N4 O4 Zn'
_chemical_formula_weight         523.56
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.822(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.0387(13)
_cell_length_b                   15.0913(9)
_cell_length_c                   7.2869(5)
_cell_measurement_reflns_used    2609
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6380
_cell_measurement_theta_min      2.7250
_cell_volume                     2078.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_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  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6276
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    1.723
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88144
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1056
_refine_diff_density_max         1.084
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         1839
_refine_ls_number_restraints     192
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0849P)²+5.0209P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1331
_reflns_number_gt                1611
_reflns_number_total             1839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp9b09239_si_006.cif
_cod_data_source_block           33
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1552862
loop_
_symmetry_equiv_pos_as_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'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.5000 0.255051(15) 0.2500 0.03227(6) Uani 1 2 d SU
Cl2 Cl 0.49110(2) 0.16809(3) -0.00474(5) 0.04538(10) Uani 1 1 d U
Cl3 Cl 0.40236(2) 0.34072(3) 0.24052(7) 0.05717(13) Uani 1 1 d U
O1 O 0.82198(5) 0.60610(6) 0.71537(17) 0.0470(3) Uani 1 1 d U
N1 N 0.63001(6) 0.27131(8) 0.8399(2) 0.0408(4) Uani 1 1 d DU
C1 C 0.78582(7) 0.45693(8) 0.72848(18) 0.0280(3) Uani 1 1 d U
N2 N 0.89884(6) 0.50440(8) 0.63830(19) 0.0420(3) Uani 1 1 d DU
C4 C 0.68478(7) 0.33503(9) 0.8000(2) 0.0316(3) Uani 1 1 d U
C7 C 0.83791(7) 0.52754(9) 0.69325(18) 0.0316(3) Uani 1 1 d U
C5 C 0.67319(7) 0.42369(9) 0.8289(2) 0.0376(4) Uani 1 1 d U
C3 C 0.74583(8) 0.30505(9) 0.7375(2) 0.0363(4) Uani 1 1 d U
C6 C 0.72400(7) 0.48412(9) 0.7936(2) 0.0341(4) Uani 1 1 d U
C2 C 0.79674(7) 0.36651(9) 0.7020(2) 0.0355(4) Uani 1 1 d U
O2 O 0.5000 0.62570(16) 0.2500 0.1989(18) Uani 1 2 d SD
D2 D 0.51660(10) 0.6105(2) 0.15763(16) 0.298 Uiso 1 1 d D
O3 O 0.5000 0.5000 1.0000 0.1989(18) Uani 1 2 d SD
D3 D 0.46267(5) 0.47704(14) 0.9613(6) 0.298 Uiso 1 1 d D
H2 H 0.8350(7) 0.3451(9) 0.6585(18) 0.0281(6) Uani 1 1 d U
H5 H 0.6330(7) 0.4372(10) 0.878(2) 0.038(3) Uani 1 1 d U
H6 H 0.7170(7) 0.5445(10) 0.814(2) 0.044(4) Uani 1 1 d U
H3 H 0.7555(9) 0.2426(9) 0.720(3) 0.043(4) Uani 1 1 d U
H1 H 0.9051(7) 0.4501(5) 0.6052(18) 0.0364(6) Uani 1 1 d DU
H4 H 0.9263(5) 0.5477(6) 0.6092(18) 0.0373(6) Uani 1 1 d DU
D1 D 0.6435(8) 0.2146(11) 0.821(2) 0.042(4) Uiso 1 1 d .
H8 H 0.5952(5) 0.2780(11) 0.7524(16) 0.059(3) Uani 1 1 d DU
H7 H 0.6192(7) 0.2838(13) 0.9523(12) 0.073(4) Uani 1 1 d DU
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 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
Cl3 Zn1 Cl3 110.16(2) . 2_655
Cl3 Zn1 Cl2 109.009(17) . .
Cl3 Zn1 Cl2 109.764(17) 2_655 .
Cl3 Zn1 Cl2 109.764(17) . 2_655
Cl3 Zn1 Cl2 109.009(17) 2_655 2_655
Cl2 Zn1 Cl2 109.11(2) . 2_655
H8 N1 H7 114.4(12) . .
H8 N1 C4 106.0(10) . .
H7 N1 C4 106.9(12) . .
C6 C1 C2 118.94(12) . .
C6 C1 C7 117.10(11) . .
C2 C1 C7 123.96(12) . .
H1 N2 H4 122.1(12) . .
H1 N2 C7 119.3(9) . .
H4 N2 C7 116.5(7) . .
C3 C4 C5 121.86(13) . .
C3 C4 N1 119.79(12) . .
C5 C4 N1 118.35(12) . .
O1 C7 N2 122.05(13) . .
O1 C7 C1 118.75(12) . .
N2 C7 C1 119.19(12) . .
H5 C5 C6 124.7(9) . .
H5 C5 C4 116.0(10) . .
C6 C5 C4 119.15(13) . .
H3 C3 C4 122.9(11) . .
H3 C3 C2 118.5(10) . .
C4 C3 C2 118.60(12) . .
H6 C6 C5 120.0(9) . .
H6 C6 C1 119.1(9) . .
C5 C6 C1 120.90(13) . .
H2 C2 C3 116.3(9) . .
H2 C2 C1 123.1(9) . .
C3 C2 C1 120.56(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 Cl3 2.2587(4) .
Zn1 Cl3 2.2587(4) 2_655
Zn1 Cl2 2.2632(4) .
Zn1 Cl2 2.2632(4) 2_655
O1 C7 1.2389(17) .
N1 H8 0.869(10) .
N1 H7 0.888(10) .
N1 C4 1.4724(18) .
C1 C6 1.383(2) .
C1 C2 1.3972(19) .
C1 C7 1.4984(19) .
N2 H1 0.867(8) .
N2 H4 0.878(9) .
N2 C7 1.3185(19) .
C4 C3 1.375(2) .
C4 C5 1.3762(19) .
C5 H5 0.906(15) .
C5 C6 1.376(2) .
C3 H3 0.972(14) .
C3 C2 1.388(2) .
C6 H6 0.934(15) .
C2 H2 0.889(14) .
O3 D3 0.8106(13) .
