Five 8-hydroxyquinolinate-based coordination polymers with tunable structures and photoluminescent properties for sensing nitroaromatics.
Zhang, Liyan; Sun, Liying; Li, Xinyuan; Tian, Yulan; Yuan, Guozan; Dalton transactions (Cambridge, England : 2003) 44 (2015) 401–410; doi:10.1039/c4dt02897j

data_7032803
_publ_section_title
;
 Five 8-hydroxyquinolinate-based coordination polymers with tunable
 structures and photoluminescent properties for sensing nitroaromatics.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              401
_journal_page_last               410
_journal_paper_doi               10.1039/c4dt02897j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C120 H84 N18 O6 Zn3'
_chemical_formula_sum            'C120 H84 N18 O6 Zn3'
_chemical_formula_weight         2070.16
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2014-10-05
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                90
_cell_angle_beta                 109.184(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.440(3)
_cell_length_b                   23.641(4)
_cell_length_c                   15.858(3)
_cell_measurement_temperature    173(2)
_cell_volume                     5112.9(17)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_unetI/netI     0.1179
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20936
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.867
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  0.8683
_exptl_absorpt_correction_T_min  0.8620
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
;
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         8952
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.1340
_refine_ls_R_factor_gt           0.0680
_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^)+(0.0949P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1643
_refine_ls_wR_factor_ref         0.1942
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4423
_reflns_number_total             8952
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt02897j2.cif
_cod_data_source_block           platon-sr
_cod_depositor_comments
'Adding full bibliography for 7032803--7032807.cif.'
_cod_original_cell_volume        5113.2(17)
_cod_database_code               7032803
_shelxl_version_number           2013-2
_shelx_estimated_absorpt_t_max   0.868
_shelx_estimated_absorpt_t_min   0.862
_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. Restrained distances
 C31'-H31'
 0.95 with sigma of 0.001
 H31'-C32' \\sim H31'-N5'
 with sigma of 0.001
3. Restrained planarity
 C32', C31', N5', H31'
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C31) = Uanis(C31')
Uanis(C33) = Uanis(C33')
Uanis(C34) = Uanis(C34')
Uanis(C35) = Uanis(C35')
Uanis(N5) = Uanis(N5')
Uanis(C32) = Uanis(C32')
5. Others
 Sof(C32')=Sof(H32')=Sof(C33')=Sof(C34')=Sof(H34')=Sof(C35')=Sof(H35')=
 Sof(N5')=Sof(C31')=Sof(H31')=1-FVAR(1)
 Sof(C33)=Sof(C32)=Sof(H32)=Sof(C34)=Sof(H34)=Sof(C31)=Sof(H31)=Sof(N5)=
 Sof(C35)=Sof(H35)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16),
 C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C26(H26), C36(H36), C37(H37),
  C39(H39), C40(H40), C42(H42), C43(H43), C46(H46), C51(H51), C52(H52),
 C54(H54), C55(H55), C56(H56), C57(H57), C59(H59), C60(H60), C32(H32), C34(H34),
  C31(H31), C35(H35), C32'(H32'), C34'(H34'), C35'(H35')
6.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C30(H30A,H30B,H30C), C50(H50A,H50B,H50C)
;
_olex2_submission_special_instructions 'No special instructions were received'