#------------------------------------------------------------------------------
#$Date: 2020-06-04 03:54:43 +0300 (Thu, 04 Jun 2020) $
#$Revision: 252588 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/76/4517667.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_4517667
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         'C8 H8 N O2 Zn0.5'
_chemical_formula_sum            'C8 H8 N O2 Zn0.5'
_chemical_formula_weight         182.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 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                 97.841(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5875(6)
_cell_length_b                   5.6958(4)
_cell_length_c                   16.0243(11)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.28
_cell_measurement_theta_min      2.57
_cell_volume                     866.88(10)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0341
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19249
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.553
_diffrn_reflns_theta_min         3.577
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.436
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0915 before and 0.0455 after correction.
The Ratio of minimum to maximum transmission is 0.8007.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       block
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.819
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         2008
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0501
_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)+(0.1080P)²+0.3495P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1534
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1827
_reflns_number_total             2008
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am0c05208_si_002.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 4517663--4517671.cif.'
_cod_original_formula_sum        'C8 H8 N O2 Zn0.50'
_cod_database_code               4517667
_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   0.858
_shelx_estimated_absorpt_t_min   0.847
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C4(H4), C6(H6), C3(H3), C7(H7)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_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 0.750000 0.20030(8) 0.250000 0.0348(2) Uani 1 2 d S T P . .
O1 O 0.6341(3) -0.0187(5) 0.17773(17) 0.0617(7) Uani 1 1 d . . . . .
N1 N 0.6762(3) 0.4229(5) 0.33412(15) 0.0381(5) Uani 1 1 d . . . . .
O2 O 0.4595(4) 0.2399(7) 0.1564(3) 0.0878(12) Uani 1 1 d . . . . .
C5 C 0.5883(4) 0.7459(6) 0.4474(2) 0.0433(7) Uani 1 1 d . . . . .
C8 C 0.5442(3) 0.9120(6) 0.5091(2) 0.0473(7) Uani 1 1 d . . . . .
H8 H 0.581457 0.891241 0.565263 0.057 Uiso 1 1 calc R . . . .
C4 C 0.5250(5) 0.7340(8) 0.3638(3) 0.0572(9) Uani 1 1 d . . . . .
H4 H 0.451671 0.835363 0.344333 0.069 Uiso 1 1 calc R . . . .
C2 C 0.5101(4) 0.0411(7) 0.1490(2) 0.0558(9) Uani 1 1 d . . . . .
C6 C 0.6963(4) 0.5917(7) 0.4719(2) 0.0541(8) Uani 1 1 d . . . . .
H6 H 0.741286 0.592342 0.527094 0.065 Uiso 1 1 calc R . . . .
C3 C 0.5709(4) 0.5732(7) 0.3108(2) 0.0531(8) Uani 1 1 d . . . . .
H3 H 0.526738 0.567592 0.255436 0.064 Uiso 1 1 calc R . . . .
C7 C 0.7379(4) 0.4350(7) 0.4137(2) 0.0535(8) Uani 1 1 d . . . . .
H7 H 0.812286 0.333672 0.431094 0.064 Uiso 1 1 calc R . . . .
C1 C 0.4233(5) -0.1409(9) 0.0959(4) 0.0827(15) Uani 1 1 d . . . . .
H1A H 0.484742 -0.244814 0.071007 0.124 Uiso 1 1 calc GR . . . .
H1B H 0.361332 -0.063676 0.052275 0.124 Uiso 1 1 calc GR . . . .
H1C H 0.368687 -0.229334 0.130880 0.124 Uiso 1 1 calc GR . . . .
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'
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
O1 Zn1 O1 100.18(17) . 2_655 ?
O1 Zn1 N1 103.06(11) 2_655 . ?
O1 Zn1 N1 103.06(11) . 2_655 ?
O1 Zn1 N1 124.70(11) . . ?
O1 Zn1 N1 124.70(11) 2_655 2_655 ?
N1 Zn1 N1 103.40(14) . 2_655 ?
C2 O1 Zn1 118.5(3) . . ?
C3 N1 Zn1 121.9(2) . . ?
C7 N1 Zn1 121.0(2) . . ?
C7 N1 C3 117.0(3) . . ?
C4 C5 C8 123.3(3) . . ?
C6 C5 C8 119.6(3) . . ?
C6 C5 C4 117.1(3) . . ?
C5 C8 H8 117.4 . . ?
C8 C8 C5 125.1(4) 3_676 . ?
C8 C8 H8 117.4 3_676 . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4 120.1 . . ?
O1 C2 C1 116.0(4) . . ?
O2 C2 O1 124.8(4) . . ?
O2 C2 C1 119.0(4) . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.6(3) . . ?
C7 C6 H6 120.2 . . ?
N1 C3 C4 123.5(3) . . ?
N1 C3 H3 118.2 . . ?
C4 C3 H3 118.2 . . ?
N1 C7 C6 123.1(3) . . ?
N1 C7 H7 118.5 . . ?
C6 C7 H7 118.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
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 O1 1.944(2) . ?
Zn1 O1 1.944(2) 2_655 ?
Zn1 N1 2.046(2) 2_655 ?
Zn1 N1 2.046(2) . ?
O1 C2 1.262(5) . ?
N1 C3 1.337(4) . ?
N1 C7 1.332(4) . ?
O2 C2 1.244(6) . ?
C5 C8 1.472(5) . ?
C5 C4 1.395(5) . ?
C5 C6 1.373(5) . ?
C8 C8 1.319(7) 3_676 ?
C8 H8 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.363(5) . ?
C2 C1 1.516(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.388(5) . ?
C3 H3 0.9300 . ?
C7 H7 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
