Multifunctional Zn(II) Complexes: Photophysical Properties and Catalytic Transesterification toward Biodiesel Synthesis.
Gupta, Abhishek Kumar; Dhir, Abhimanew; Pradeep, Chullikkattil P.; Inorganic chemistry 55 (2016) 7492–7500; doi:10.1021/acs.inorgchem.6b00804

data_4344881
_publ_section_title
;
 Multifunctional Zn(II) Complexes: Photophysical Properties and Catalytic
 Transesterification toward Biodiesel Synthesis.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7492
_journal_page_last               7500
_journal_paper_doi               10.1021/acs.inorgchem.6b00804
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C25 H42 N2 O18 Zn2'
_chemical_formula_weight         789.34
_chemical_name_systematic
;
 ?
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_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'
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_cell_angle_alpha                90
_cell_angle_beta                 105.562(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.0116(7)
_cell_length_b                   29.3742(10)
_cell_length_c                   14.5726(6)
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_cell_volume                     6602.6(5)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
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_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
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_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.848
_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_k_min       -39
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_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.303
_diffrn_reflns_theta_min         1.817
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.534
_exptl_absorpt_correction_T_max  0.983
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Numerical absorption correction based on gaussian integration over
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          0.3670
_exptl_crystal_size_mid          0.3300
_exptl_crystal_size_min          0.2283
_refine_diff_density_max         0.842
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_refine_ls_number_reflns         13939
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.0737
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0622P)^2^+17.0332P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1640
_refine_ls_wR_factor_ref         0.2082
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8359
_reflns_number_total             13939
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00804_si_003.cif
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_cod_depositor_comments
'Adding full bibliography for 4344880--4344882.cif.'
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_shelxl_version_number           2014-1
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