Efficient Identification for Alcohol Homologues and Hyperthermy Based on Coordination Polymer Multiple Structural Transformations.
Shao, Zhichao; Zhao, Yujie; Xie, Qiong; Wang, Hongfei; Cui, Yang; Yang, Xiaoqian; Hou, Hongwei; ACS applied materials & interfaces 12 (2020) 24141–24148; doi:10.1021/acsami.0c05208

data_4517669
_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 &amp; 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         'C36 H24 N O12 Zn1.5'
_chemical_formula_sum            'C36 H24 N O12 Zn1.5'
_chemical_formula_weight         760.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                103.514(4)
_cell_angle_beta                 99.627(4)
_cell_angle_gamma                97.373(4)
_cell_formula_units_Z            2
_cell_length_a                   7.9189(8)
_cell_length_b                   12.9658(14)
_cell_length_c                   16.8080(17)
_cell_measurement_reflns_used    9263
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      27.32
_cell_measurement_theta_min      2.32
_cell_volume                     1628.9(3)
_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 0.980
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33930
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.525
_diffrn_reflns_theta_min         2.324
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.182
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1291 before and 0.0645 after correction.
The Ratio of minimum to maximum transmission is 0.9172.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.581
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7812
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1224P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1651
_refine_ls_wR_factor_ref         0.1925
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5334
_reflns_number_total             7812
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c05208_si_002.cif
_cod_data_source_block           1-EtOH
_cod_depositor_comments
'Adding full bibliography for 4517663--4517671.cif.'
_cod_original_formula_sum        'C36 H24 N O12 Zn1.50'
_cod_database_code               4517669
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.891
_shelx_estimated_absorpt_t_min   0.871
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 C24, C25
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0001
3. Uiso/Uaniso restraints and constraints
O10 \\sim C21 \\sim C22: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
4.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C32(H32), C8(H8), C33(H33), C9(H9), C18(H18), C19(H19), C31(H31),
 C35(H35), C28(H28), C36(H36), C29(H29), C16(H16), C7(H7), C14(H14), C15(H15),
 C5(H5), C4(H4), C25(H25), C24(H24), C27(H27), C1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'