#------------------------------------------------------------------------------
#$Date: 2020-06-04 03:54:43 +0300 (Thu, 04 Jun 2020) $
#$Revision: 252588 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/76/4517665.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_4517665
loop_
_publ_author_name
'Shao, Zhichao'
'Zhao, Yujie'
'Xie, Qiong'
'Wang, Hongfei'
'Cui, Yang'
'Yang, Xiaoqian'
'Hou, Hongwei'
_publ_section_title
;
 Efficient Identification for Alcohol Homologues and Hyperthermy Based on
 Coordination Polymer Multiple Structural Transformations.
;
_journal_issue                   21
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              24141
_journal_page_last               24148
_journal_paper_doi               10.1021/acsami.0c05208
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C16 H11 F3 N O2 Zn0.5'
_chemical_formula_sum            'C16 H11 F3 N O2 Zn0.5'
_chemical_formula_weight         338.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-12-19
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 102.9300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.1423(11)
_cell_length_b                   5.7957(2)
_cell_length_c                   18.3519(6)
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      23.67
_cell_measurement_theta_min      2.87
_cell_volume                     3021.04(18)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37857
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.544
_diffrn_reflns_theta_min         2.277
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0834 before and 0.0552 after correction.
The Ratio of minimum to maximum transmission is 0.9375.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0512
_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)+(0.0789P)²+3.7013P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1475
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2615
_reflns_number_total             3481
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am0c05208_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 4517663--4517671.cif.'
_cod_original_formula_sum        'C16 H11 F3 N O2 Zn0.50'
_cod_database_code               4517665
_shelx_shelxl_version_number     2018/3
_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_max   0.916
_shelx_estimated_absorpt_t_min   0.893
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12),
 C14(H14), C15(H15)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.500000 0.65466(8) 0.250000 0.04505(19) Uani 1 2 d S T P . .
F1 F 0.12841(15) -0.0416(10) 0.0308(4) 0.263(4) Uani 1 1 d . . . . .
F2 F 0.14590(17) -0.2854(11) 0.1103(3) 0.207(3) Uani 1 1 d . . . . .
F3 F 0.16975(15) -0.3263(13) 0.0162(4) 0.258(4) Uani 1 1 d . . . . .
O1 O 0.39812(13) 0.6892(7) 0.2456(3) 0.152(2) Uani 1 1 d . . . . .
O2 O 0.44734(8) 0.4506(4) 0.21490(14) 0.0673(6) Uani 1 1 d . . . . .
N1 N 0.50417(9) 0.8861(4) 0.33595(13) 0.0474(6) Uani 1 1 d . . . . .
C1 C 0.51531(11) 1.4167(6) 0.49923(17) 0.0534(7) Uani 1 1 d . . . . .
H1 H 0.542042 1.413338 0.537975 0.064 Uiso 1 1 calc R . . . .
C2 C 0.51111(10) 1.2371(5) 0.44238(15) 0.0478(7) Uani 1 1 d . . . . .
C3 C 0.47143(11) 1.2102(6) 0.38544(18) 0.0580(8) Uani 1 1 d . . . . .
H3 H 0.446211 1.311207 0.381662 0.070 Uiso 1 1 calc R . . . .
C4 C 0.46914(12) 1.0351(6) 0.33462(18) 0.0584(8) Uani 1 1 d . . . . .
H4 H 0.441831 1.019409 0.297390 0.070 Uiso 1 1 calc R . . . .
C5 C 0.54746(11) 1.0807(6) 0.44346(17) 0.0554(7) Uani 1 1 d . . . . .
H5 H 0.574955 1.091171 0.480539 0.066 Uiso 1 1 calc R . . . .
C6 C 0.54303(11) 0.9113(6) 0.39028(17) 0.0533(7) Uani 1 1 d . . . . .
H6 H 0.567970 0.809805 0.391994 0.064 Uiso 1 1 calc R . . . .
C7 C 0.40673(12) 0.5083(6) 0.2203(2) 0.0665(9) Uani 1 1 d . . . . .
C8 C 0.36853(12) 0.3412(6) 0.1906(2) 0.0680(9) Uani 1 1 d . . . . .
H8 H 0.376567 0.204845 0.169800 0.082 Uiso 1 1 calc R . . . .
C9 C 0.32493(14) 0.3730(7) 0.1918(3) 0.0824(12) Uani 1 1 d . . . . .
H9 H 0.318336 0.507753 0.214991 0.099 Uiso 1 1 calc R . . . .
C10 C 0.28449(13) 0.2257(8) 0.1615(3) 0.0823(12) Uani 1 1 d . . . . .
C11 C 0.28895(15) 0.0178(10) 0.1284(3) 0.1101(18) Uani 1 1 d . . . . .
H11 H 0.318786 -0.037988 0.127839 0.132 Uiso 1 1 calc R . . . .
C12 C 0.24928(17) -0.1117(11) 0.0955(4) 0.127(2) Uani 1 1 d . . . . .
H12 H 0.252694 -0.251473 0.072335 0.152 Uiso 1 1 calc R . . . .
C13 C 0.20536(14) -0.0317(11) 0.0974(3) 0.1027(16) Uani 1 1 d . . . . .
C14 C 0.20101(16) 0.1592(10) 0.1363(4) 0.116(2) Uani 1 1 d . . . . .
H14 H 0.171309 0.205574 0.141304 0.139 Uiso 1 1 calc R . . . .
C15 C 0.24016(16) 0.2888(10) 0.1694(3) 0.1089(18) Uani 1 1 d . . . . .
H15 H 0.236525 0.419190 0.197085 0.131 Uiso 1 1 calc R . . . .
C16 C 0.16296(18) -0.1671(16) 0.0605(5) 0.151(3) Uani 1 1 d . . . . .
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'
F F 0.0171 0.0103 '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'
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
_geom_angle_publ_flag
O2 Zn1 O2 104.44(16) 2_655 . ?
O2 Zn1 N1 124.24(10) . . ?
O2 Zn1 N1 124.24(10) 2_655 2_655 ?
O2 Zn1 N1 103.76(10) 2_655 . ?
O2 Zn1 N1 103.76(10) . 2_655 ?
N1 Zn1 N1 98.42(13) . 2_655 ?
C7 O2 Zn1 120.3(2) . . ?
C4 N1 Zn1 119.7(2) . . ?
C4 N1 C6 117.4(3) . . ?
C6 N1 Zn1 122.6(2) . . ?
C1 C1 C2 126.0(4) 5_686 . ?
C3 C2 C1 122.9(3) . . ?
C3 C2 C5 116.3(3) . . ?
C5 C2 C1 120.9(3) . . ?
C4 C3 C2 120.2(3) . . ?
N1 C4 C3 123.2(3) . . ?
C6 C5 C2 120.5(3) . . ?
N1 C6 C5 122.5(3) . . ?
O1 C7 O2 123.2(3) . . ?
O1 C7 C8 120.6(4) . . ?
O2 C7 C8 116.1(3) . . ?
C9 C8 C7 124.2(4) . . ?
C8 C9 C10 128.6(4) . . ?
C11 C10 C9 122.3(4) . . ?
C11 C10 C15 117.6(4) . . ?
C15 C10 C9 119.9(4) . . ?
C10 C11 C12 120.9(4) . . ?
C13 C12 C11 119.6(5) . . ?
C12 C13 C16 119.6(6) . . ?
C14 C13 C12 119.6(5) . . ?
C14 C13 C16 120.6(5) . . ?
C13 C14 C15 120.9(5) . . ?
C10 C15 C14 120.5(5) . . ?
F1 C16 F2 102.2(6) . . ?
F1 C16 F3 111.3(8) . . ?
F1 C16 C13 113.1(8) . . ?
F2 C16 C13 111.1(7) . . ?
F3 C16 F2 101.6(8) . . ?
F3 C16 C13 116.0(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.930(2) 2_655 ?
Zn1 O2 1.930(2) . ?
Zn1 N1 2.053(2) 2_655 ?
Zn1 N1 2.053(2) . ?
F1 C16 1.263(9) . ?
F2 C16 1.324(10) . ?
F3 C16 1.274(8) . ?
O1 C7 1.196(5) . ?
O2 C7 1.255(4) . ?
N1 C4 1.333(4) . ?
N1 C6 1.339(4) . ?
C1 C1 1.320(6) 5_686 ?
C1 C2 1.459(4) . ?
C2 C3 1.383(4) . ?
C2 C5 1.391(4) . ?
C3 C4 1.370(5) . ?
C5 C6 1.370(4) . ?
C7 C8 1.484(5) . ?
C8 C9 1.289(5) . ?
C9 C10 1.461(5) . ?
C10 C11 1.368(7) . ?
C10 C15 1.381(6) . ?
C11 C12 1.398(6) . ?
C12 C13 1.369(7) . ?
C13 C14 1.338(7) . ?
C13 C16 1.492(7) . ?
C14 C15 1.387(7) . ?
