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_7056927
_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         'C25 H27 N3 O7 Zn, 3(C3 H7 N O)'
_chemical_formula_sum            'C34 H48 N6 O10 Zn'
_chemical_formula_weight         766.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc1ny6vn
_audit_creation_date             2017-05-02
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5292)
;
_audit_update_record
;
2017-05-02 deposited with the CCDC.
2018-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                89.719(4)
_cell_angle_beta                 71.759(4)
_cell_angle_gamma                80.909(4)
_cell_formula_units_Z            2
_cell_length_a                   9.9976(17)
_cell_length_b                   13.561(2)
_cell_length_c                   14.593(3)
_cell_measurement_reflns_used    2626
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      24.53
_cell_measurement_theta_min      2.21
_cell_volume                     1853.4(6)
_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      273.15
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0693
_diffrn_reflns_av_unetI/netI     0.1459
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11327
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         1.471
_exptl_absorpt_coefficient_mu    0.726
_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    1.373
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.141
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         7198
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1316
_refine_ls_R_factor_gt           0.0678
_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^)+(0.0706P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1727
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4305
_reflns_number_total             7198
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj04698g2.cif
_cod_data_source_block           p-1111
_cod_depositor_comments
'Adding full bibliography for 7056927--7056928.cif.'
_cod_database_code               7056927
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C14(H14)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C11(H11A,H11B), C12(H12A,H12B), C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N1(H1), C17(H17), C4(H4), C6(H6), C23(H23), C21(H21), C3(H3),
 C18(H18), C7(H7), C20(H20), C29(H29), C32(H32), C26(H26)
2.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C24(H24A,H24B,H24C), C27(H27A,H27B,H27C), C34(H34A,H34B,
 H34C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C30(H30A,H30B,H30C), C28(H28A,
 H28B,H28C)
;
_olex2_submission_special_instructions 'No special instructions were received'