Temperature-induced self-assembly of two kinds Zn(ii)-based coordination polymers with luminescence properties for application in sensing and adsorption
Liu, Yan; Liu, Wei; Xu, Cong; Dou, Wei; Ju, Zhenghua; Liu, Weisheng; New Journal of Chemistry 42 (2018) 3885–; doi:10.1039/C7NJ04698G

data_7056928
_publ_section_title
;
 Temperature-induced self-assembly of two kinds Zn(ii)-based coordination
 polymers with luminescence properties for application in sensing and
 adsorption
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3885
_journal_paper_doi               10.1039/C7NJ04698G
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C22 H20 N2 O6 Zn0.8'
_chemical_formula_sum            'C22 H20 N2 O6 Zn0.81'
_chemical_formula_weight         461.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc1ny6wp
_audit_creation_date             2017-11-30
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-11-30 deposited with the CCDC.
2018-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.440(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.900(8)
_cell_length_b                   5.117(3)
_cell_length_c                   36.695(19)
_cell_measurement_reflns_used    2238
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.07
_cell_measurement_theta_min      2.39
_cell_volume                     2284(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_av_unetI/netI     0.1167
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            11554
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         1.177
_exptl_absorpt_coefficient_mu    0.914
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_description       block
_exptl_crystal_F_000             953
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.707
_refine_diff_density_min         -1.370
_refine_diff_density_rms         0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4474
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.2559
_refine_ls_R_factor_gt           0.2314
_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/[\s^2^(Fo^2^)+(0.1003P)^2^+139.1718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5155
_refine_ls_wR_factor_ref         0.5282
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3448
_reflns_number_total             4474
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj04698g2.cif
_cod_data_source_block           p211
_cod_depositor_comments
'Adding full bibliography for 7056927--7056928.cif.'
_cod_database_code               7056928
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
Zn1 \\sim Zn1': within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(C16) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(Zn1) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(Zn1) \\sim Ueq, Uanis(Zn1') \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C9) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3.a Ternary CH refined with riding coordinates:
 C14(H14), C9(H9)
3.b Secondary CH2 refined with riding coordinates:
 C12(H12a,H12b), C10(H10a,H10b), C13(H13a,H13b), C11(H11a,H11b)
3.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C20(H20), C7(H7), C18(H18), C21(H21), C17(H17), C6(H6),
 C3(H3), C4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'