Two novel bi-functional hybrid materials constructed from POMs and a Schiff base with excellent third-order NLO and catalytic properties.
Hu, Gonghao; Miao, Hao; Mei, Hua; Zhou, Shuai; Xu, Yan; Dalton transactions (Cambridge, England : 2003) 45 (2016) 7947–7951; doi:10.1039/c6dt00138f

data_7039039
_publ_section_title
;
 Two novel bi-functional hybrid materials constructed from POMs and a
 Schiff base with excellent third-order NLO and catalytic properties.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7947
_journal_page_last               7951
_journal_paper_doi               10.1039/c6dt00138f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C55 H107 B2 N35 O106 W24 Zn5'
_chemical_formula_weight         7715.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-04 deposited with the CCDC.
2016-04-15 downloaded from the CCDC.
;
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_cell_angle_gamma                84.8880(10)
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_cell_length_b                   22.736(2)
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_cell_measurement_temperature    296(2)
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_cell_measurement_theta_min      2.19
_cell_volume                     7331.0(13)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.1065
_diffrn_reflns_Laue_measured_fraction_full 0.981
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_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
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_exptl_absorpt_coefficient_mu    19.657
_exptl_absorpt_correction_T_max  0.2439
_exptl_absorpt_correction_T_min  0.1843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            needle
_exptl_crystal_density_diffrn    3.495
_exptl_crystal_description       'light yellow'
_exptl_crystal_F_000             6932
_exptl_crystal_size_max          0.130
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_refine_diff_density_max         5.405
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0670P)^2^+225.9834P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1682
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17348
_reflns_number_total             26535
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt00138f2.cif
_cod_data_source_block           hgh-10
_cod_depositor_comments
'Adding full bibliography for 7039038--7039039.cif.'
_cod_original_cell_volume        7331.1(13)
_cod_database_code               7039039
_shelx_shelxl_version_number     2014/7
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_shelx_estimated_absorpt_t_max   0.244
_shelx_res_checksum              6198