#------------------------------------------------------------------------------
#$Date: 2019-11-13 02:24:55 +0200 (Wed, 13 Nov 2019) $
#$Revision: 227682 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/28/1552861.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_1552861
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            'C56 H80 Cl16 N16 O16 Zn4'
_chemical_formula_weight         2062.04
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 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                 103.732(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   7.1661(3)
_cell_length_b                   15.0840(6)
_cell_length_c                   19.1836(9)
_cell_measurement_reflns_used    6468
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      30.4290
_cell_measurement_theta_min      2.6030
_cell_volume                     2014.35(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14558
_diffrn_reflns_theta_full        30.98
_diffrn_reflns_theta_max         30.98
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    1.778
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75105
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1048
_refine_diff_density_max         2.450
_refine_diff_density_min         -2.010
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         5027
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.1021
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2082
_refine_ls_wR_factor_ref         0.2102
_reflns_number_gt                4184
_reflns_number_total             6299
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp9b09239_si_004.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               1552861
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N -0.9735(3) 0.01912(15) -0.62016(10) 0.0127(6) Uani 1 1 d D . .
H1A H -0.9322 -0.0367 -0.6066 0.019 Uiso 1 1 d RD . .
H1B H -0.9469 0.0321 -0.6631 0.019 Uiso 1 1 d RD . .
H1C H -1.1025 0.0226 -0.6244 0.019 Uiso 1 1 d RD . .
O1 O -0.6425(5) 0.3552(2) -0.42879(17) 0.0134(3) Uani 0.50 1 d P A 1
C7 C -0.6026(7) 0.2759(4) -0.4125(3) 0.0134(3) Uani 0.50 1 d P A 1
N2 N -0.4814(6) 0.2532(3) -0.3497(2) 0.0134(3) Uani 0.50 1 d P A 1
O1' O -0.6396(5) 0.3550(3) -0.42943(19) 0.0134(3) Uani 0.50 1 d P A 2
C7' C -0.6026(8) 0.2759(4) -0.4124(3) 0.0134(3) Uani 0.50 1 d P A 2
N2' N -0.4808(7) 0.2526(3) -0.3496(2) 0.0134(3) Uani 0.50 1 d P A 2
C1 C -0.8728(4) 0.08288(18) -0.56520(13) 0.0134(3) Uani 1 1 d . A .
C2 C -0.7410(4) 0.05349(18) -0.50516(12) 0.0134(3) Uani 1 1 d . . .
H2A H -0.7124 -0.0079 -0.4987 0.016 Uiso 1 1 calc R . .
C3 C -0.6511(4) 0.11444(19) -0.45456(13) 0.0159(7) Uani 1 1 d . A .
H3C H -0.5606 0.0950 -0.4128 0.019 Uiso 1 1 calc R . .
C4 C -0.6930(3) 0.20503(17) -0.46469(12) 0.0099(7) Uani 1 1 d . . .
C5 C -0.8269(3) 0.23361(18) -0.52585(12) 0.0098(6) Uani 1 1 d . A .
H5C H -0.8549 0.2950 -0.5329 0.012 Uiso 1 1 calc R . .
C6 C -0.9193(4) 0.17203(18) -0.57657(12) 0.0117(7) Uani 1 1 d . . .
H6A H -1.0121 0.1906 -0.6180 0.014 Uiso 1 1 calc R A .
O2 O -1.1448(3) 0.14545(13) -0.42696(9) 0.0193(6) Uani 1 1 d . . .
N3 N -0.9866(3) 0.24699(16) -0.34968(10) 0.0178(7) Uani 1 1 d D . .
H3A H -0.9388 0.2018 -0.3203 0.021 Uiso 1 1 d RD . .
H3B H -0.9212 0.2961 -0.3561 0.021 Uiso 1 1 d RD . .
N4 N -1.4619(3) 0.48043(15) -0.61903(10) 0.0131(6) Uani 1 1 d D . .
H4A H -1.4013 0.4816 -0.6557 0.016 Uiso 1 1 calc R . .
H4B H -1.4573 0.5353 -0.5990 0.016 Uiso 1 1 calc RD . .
H4C H -1.5866 0.4641 -0.6362 0.016 Uiso 1 1 calc R . .
C8 C -1.1919(4) 0.29570(18) -0.46272(13) 0.0134(3) Uani 1 1 d . . .
C9 C -1.1536(3) 0.38554(18) -0.45173(12) 0.0111(7) Uani 1 1 d . . .
H9A H -1.0660 0.4048 -0.4091 0.013 Uiso 1 1 calc R . .
C10 C -1.2425(3) 0.44768(18) -0.50270(12) 0.0119(7) Uani 1 1 d . . .
H10A H -1.2187 0.5093 -0.4949 0.014 Uiso 1 1 calc R . .
C11 C -1.3674(3) 0.41741(17) -0.56545(12) 0.0100(6) Uani 1 1 d . . .
C12 C -1.4026(3) 0.32890(18) -0.57764(13) 0.0125(7) Uani 1 1 d . . .
H12A H -1.4869 0.3099 -0.6211 0.015 Uiso 1 1 calc R . .
C13 C -1.3163(4) 0.26697(18) -0.52714(12) 0.0139(7) Uani 1 1 d . . .
H13A H -1.3406 0.2055 -0.5358 0.017 Uiso 1 1 calc R . .
C14 C -1.1040(4) 0.22391(18) -0.41132(12) 0.0119(7) Uani 1 1 d . . .
Zn2 Zn -0.5000 -0.00322(3) -0.2500 0.01102(12) Uani 1 2 d S . .
Cl3 Cl -0.74978(9) 0.08415(5) -0.24172(3) 0.01678(17) Uani 1 1 d . . .
Cl8 Cl -0.42537(9) -0.09157(5) -0.15132(3) 0.01676(18) Uani 1 1 d . . .
Zn1 Zn -1.0000 0.50894(3) -0.2500 0.01045(11) Uani 1 2 d S . .
Cl4 Cl -0.75210(9) 0.42044(4) -0.26084(3) 0.01489(17) Uani 1 1 d . . .
Cl7 Cl -1.09491(10) 0.59309(5) -0.34946(3) 0.0215(2) Uani 1 1 d . . .
O5 O -0.5000 0.6256(3) -0.2500 0.1068(13) Uani 1 2 d S . .
H5D H -0.4356 0.6077 -0.2094 0.128 Uiso 1 1 d R . .
O6 O 0.0000 -0.12503(5) -0.2500 0.1068(13) Uani 0.50 2 d SPD B 1
O6' O 0.0000 -0.11607(6) -0.2500 0.1068(13) Uani 0.50 2 d SPD C 2
H6WA H -0.0852 -0.0931 -0.2572 0.160 Uiso 1 1 d RD C 2
O7' O -1.2309(8) 0.76452(12) -0.27426(7) 0.1068(13) Uani 0.50 1 d PD D 1
O7 O -1.2281(8) 0.75361(14) -0.26092(8) 0.1068(13) Uani 0.50 1 d PD E 2
H7A H -1.3150 0.7140 -0.2672 0.160 Uiso 1 1 d R E 2
H7B H -1.2351 0.7857 -0.2252 0.160 Uiso 1 1 d R E 2
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'
Cl Cl 0.1484 0.1585 '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'
H H 0.0000 0.0000 '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'
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 H1A 109.1 . .
C1 N1 H1B 109.5 . .
H1A N1 H1B 109.5 . .
C1 N1 H1C 109.8 . .
H1A N1 H1C 109.5 . .
H1B N1 H1C 109.5 . .
O1 C7 N2 121.6(5) . .
O1 C7 C4 118.4(4) . .
N2 C7 C4 119.9(4) . .
O1' C7' N2' 122.1(5) . .
O1' C7' C4 118.3(4) . .
N2' C7' C4 119.6(5) . .
C2 C1 C6 122.2(2) . .
C2 C1 N1 120.5(2) . .
C6 C1 N1 117.3(2) . .
C1 C2 C3 119.1(3) . .
C1 C2 H2A 120.4 . .
C3 C2 H2A 120.4 . .
C2 C3 C4 120.2(2) . .
C2 C3 H3C 119.9 . .
C4 C3 H3C 119.9 . .
C5 C4 C3 119.9(2) . .
C5 C4 C7 116.3(3) . .
C3 C4 C7 123.8(3) . .
C5 C4 C7' 116.3(3) . .
C3 C4 C7' 123.8(3) . .
C7 C4 C7' 0.0(4) . .
C4 C5 C6 119.9(2) . .
C4 C5 H5C 120.0 . .
C6 C5 H5C 120.0 . .
C1 C6 C5 118.6(2) . .
C1 C6 H6A 120.7 . .
C5 C6 H6A 120.7 . .
C14 N3 H3A 115.3 . .
C14 N3 H3B 109.6 . .
H3A N3 H3B 125.2 . .
C11 N4 H4A 109.5 . .
C11 N4 H4B 109.5 . .
H4A N4 H4B 109.5 . .
C11 N4 H4C 109.5 . .
H4A N4 H4C 109.5 . .
H4B N4 H4C 109.5 . .
C9 C8 C13 119.6(2) . .
C9 C8 C14 124.6(2) . .
C13 C8 C14 115.7(2) . .
C8 C9 C10 120.6(2) . .
C8 C9 H9A 119.7 . .
C10 C9 H9A 119.7 . .
C11 C10 C9 118.5(2) . .
C11 C10 H10A 120.7 . .
C9 C10 H10A 120.7 . .
C12 C11 C10 121.4(2) . .
C12 C11 N4 118.9(2) . .
C10 C11 N4 119.7(2) . .
C11 C12 C13 120.4(2) . .
C11 C12 H12A 119.8 . .
C13 C12 H12A 119.8 . .
C12 C13 C8 119.4(2) . .
C12 C13 H13A 120.3 . .
C8 C13 H13A 120.3 . .
O2 C14 N3 122.1(2) . .
O2 C14 C8 119.5(2) . .
N3 C14 C8 118.4(2) . .
Cl3 Zn2 Cl3 108.60(4) 2_454 .
Cl3 Zn2 Cl8 111.53(2) 2_454 .
Cl3 Zn2 Cl8 108.50(2) . .
Cl3 Zn2 Cl8 108.50(2) 2_454 2_454
Cl3 Zn2 Cl8 111.53(2) . 2_454
Cl8 Zn2 Cl8 108.20(4) . 2_454
Cl7 Zn1 Cl7 111.59(4) 2_354 .
Cl7 Zn1 Cl4 109.78(2) 2_354 2_354
Cl7 Zn1 Cl4 108.82(2) . 2_354
Cl7 Zn1 Cl4 108.82(2) 2_354 .
Cl7 Zn1 Cl4 109.78(2) . .
Cl4 Zn1 Cl4 107.99(4) 2_354 .
H7A O7' H7B 87.9 . .
H7A O7 H7B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.482(3) .
N1 H1A 0.9100 .
N1 H1B 0.9100 .
N1 H1C 0.9100 .
O1 C7 1.253(7) .
C7 N2 1.350(6) .
C7 C4 1.502(6) .
O1' C7' 1.249(7) .
C7' N2' 1.356(6) .
C7' C4 1.503(6) .
C1 C2 1.378(3) .
C1 C6 1.390(4) .
C2 C3 1.380(3) .
C2 H2A 0.9500 .
C3 C4 1.403(4) .
C3 H3C 0.9500 .
C4 C5 1.396(3) .
C5 C6 1.394(3) .
C5 H5C 0.9500 .
C6 H6A 0.9500 .
O2 C14 1.239(3) .
N3 C14 1.325(3) .
N3 H3A 0.8998 .
N3 H3B 0.9000 .
N4 C11 1.445(3) .
N4 H4A 0.9100 .
N4 H4B 0.9100 .
N4 H4C 0.9100 .
C8 C9 1.389(4) .
C8 C13 1.410(3) .
C8 C14 1.499(3) .
C9 C10 1.395(3) .
C9 H9A 0.9500 .
C10 C11 1.395(3) .
C10 H10A 0.9500 .
C11 C12 1.368(4) .
C12 C13 1.382(3) .
C12 H12A 0.9500 .
C13 H13A 0.9500 .
Zn2 Cl3 2.2585(7) 2_454
Zn2 Cl3 2.2585(7) .
Zn2 Cl8 2.2726(7) .
Zn2 Cl8 2.2726(7) 2_454
Zn1 Cl7 2.2579(7) 2_354
Zn1 Cl7 2.2579(7) .
Zn1 Cl4 2.2708(7) 2_354
Zn1 Cl4 2.2708(7) .
O5 H5D 0.8500 .
O6 H6WA 0.7640 .
O6' H6WA 0.6870 .
O7' H7A 0.9996 .
O7' H7B 1.0008 .
O7 H7A 0.8499 .
O7 H7B 0.8499 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O2 0.91 1.80 2.708(3) 175.4 3_354
N4 H4A O5 0.91 2.40 2.936(3) 117.3 3_364
O5 H5D N4 0.85 2.23 2.936(3) 140.8 4_666
O7 H7A O5 0.85 1.96 2.786(5) 162.6 1_455
N1 H1B O6' 0.91 2.06 2.856(2) 145.9 3_454
N1 H1B O6 0.91 2.14 2.927(2) 144.0 3_454
N4 H4B O1' 0.91 1.83 2.690(5) 157.3 3_364
N4 H4B O1 0.91 1.83 2.687(4) 156.5 3_364
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C6 C1 C2 C3 -0.3(4)
N1 C1 C2 C3 -179.3(2)
C1 C2 C3 C4 -0.4(4)
C2 C3 C4 C5 0.4(4)
C2 C3 C4 C7 179.8(3)
C2 C3 C4 C7' 179.8(4)
O1 C7 C4 C5 -4.5(6)
N2 C7 C4 C5 175.6(4)
O1 C7 C4 C3 176.1(4)
N2 C7 C4 C3 -3.9(7)
O1 C7 C4 C7' -148(100)
N2 C7 C4 C7' 33(100)
O1' C7' C4 C5 -5.9(6)
N2' C7' C4 C5 175.7(4)
O1' C7' C4 C3 174.7(4)
N2' C7' C4 C3 -3.8(7)
O1' C7' C4 C7 31(100)
N2' C7' C4 C7 -147(100)
C3 C4 C5 C6 0.3(4)
C7 C4 C5 C6 -179.2(3)
C7' C4 C5 C6 -179.1(3)
C2 C1 C6 C5 1.0(4)
N1 C1 C6 C5 -180.0(2)
C4 C5 C6 C1 -1.0(4)
C13 C8 C9 C10 2.3(4)
C14 C8 C9 C10 -180.0(3)
C8 C9 C10 C11 -1.3(4)
C9 C10 C11 C12 -0.3(4)
C9 C10 C11 N4 179.8(2)
C10 C11 C12 C13 0.8(4)
N4 C11 C12 C13 -179.3(2)
C11 C12 C13 C8 0.2(4)
C9 C8 C13 C12 -1.8(4)
C14 C8 C13 C12 -179.7(2)
C9 C8 C14 O2 -178.5(3)
C13 C8 C14 O2 -0.7(4)
C9 C8 C14 N3 2.6(4)
C13 C8 C14 N3 -179.6(2)
